LOTUS: Natural Products Online

Q104170518

Name	10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Wikidata	Q104170518
Mol. formula	C29H38O4
CAS registry number	-
Mol. weight	450.6107

Representations

Temporary LOTUS id	LTS0088533
Name	10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Canonical SMILES	CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
2D SMILES	CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
IUPAC name	10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
InChI	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)
InChIKey	KQJSQWZMSAGSHN-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C=1C=C2C(C3=CCC=CC13)CCC4C2CCC5CCCCC54

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus scandens

Kingdom	Family	Genus	Species
Plantae	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Celastraceae	Celastrus	Celastrus scandens

Family	Genus	Species
Celastraceae	Celastrus	Celastrus orbiculatus
Celastraceae	Celastrus	Celastrus scandens

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Celastrus	Celastrus scandens
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Celastrus	Celastrus orbiculatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Celastrus	Celastrus scandens

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus scandens

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Orthosphenia	Orthosphenia mexicana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Orthosphenia	Orthosphenia mexicana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Orthosphenia	Orthosphenia mexicana

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium regelii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium regelii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium regelii
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tricerma	Tricerma vitis-idaeum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tricerma	Tricerma vitis-idaeum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Tricerma	Tricerma vitis-idaeum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Salacia	Salacia kraussii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Salacia	Salacia kraussii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Salacia	Salacia kraussii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium wilfordii
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium regelii

Superkingdom	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium regelii
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Domain	Kingdom	Phylum	Family	Genus	Species
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium wilfordii
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium regelii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum
Plantae	Tracheophyta	Celastraceae	Tripterygium	Tripterygium wilfordii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Reissantia	Reissantia buchananii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Reissantia	Reissantia buchananii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Reissantia	Reissantia buchananii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Monteverdia	Monteverdia ilicifolia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Monteverdia	Monteverdia ilicifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Monteverdia	Monteverdia ilicifolia

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Salacia	Salacia reticulata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Salacia	Salacia reticulata

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Celastrus	Celastrus hypoleucus

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Peritassa	Peritassa campestris

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Kokoona	Kokoona zeylanica

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Crossopetalum	Crossopetalum gaumeri

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Tripterygium	Tripterygium hypoglaucum

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus scandens
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Celastrus	Celastrus scandens
Eukaryota	Viridiplantae	Streptophyta	Celastraceae	Celastrus	Celastrus orbiculatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Eukaryota	Archaeplastida	Streptophyta	Celastraceae	Celastrus	Celastrus scandens

Kingdom	Phylum	Family	Genus	Species
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus orbiculatus
Plantae	Tracheophyta	Celastraceae	Celastrus	Celastrus scandens

Ref:

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Friedelane triterpenoids

Molecular Properties

Total atom number	71
Heavy atom number	33
Bond count	37
Number of carbons	29
Minimal number of rings	5
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1.36
Alogp	5.28
Alogp2	27.93
Apol	79.5861
Bpol	43.4579
EccentricConnectivityIndexDescriptor	713
FmfDescriptor	0.6667
Fsp3	0.6552
FragmentComplexityDescriptor	4569.04
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	1
WienerPathNumber	2702
Xlogp	7.98
ZagrebIndex	202
TopoPSA	74.6