LOTUS: Natural Products Online

Q103818264

[object Object]

Name	3a,6,6,9a,11a-pentamethyl-1-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
Wikidata	Q103818264
Mol. formula	C30H50O4
CAS registry number	-
Mol. weight	474.7167

Representations

Temporary LOTUS id	LTS0097158
Name	3a,6,6,9a,11a-pentamethyl-1-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
Canonical SMILES	CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
2D SMILES	CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
IUPAC name	3a,6,6,9a,11a-pentamethyl-1-(4,5,6-trihydroxy-6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
InChI	InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3
InChIKey	DCGUKHULKAAOPB-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=C2C3CCCC3CCC2C4CCCCC4C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Turraea	Turraea nilotica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Toona	Toona sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Simaroubaceae	Eurycoma	Eurycoma longifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Meliaceae	Chisocheton	Chisocheton cumingianus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Turraea	Turraea pubescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Phellodendron	Phellodendron chinense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia andamanica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Toona	Toona sinensis
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Cedrela	Cedrela fissilis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Meliaceae	Toona	Toona sinensis
Eukaryota	Viridiplantae	Streptophyta	Meliaceae	Cedrela	Cedrela fissilis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Cedrela	Cedrela odorata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aphanamixis	Aphanamixis grandifolia
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aphanamixis	Aphanamixis polystachya

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Meliaceae	Aphanamixis	Aphanamixis polystachya
Eukaryota	Viridiplantae	Streptophyta	Meliaceae	Aphanamixis	Aphanamixis grandifolia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Meliaceae	Aphanamixis	Aphanamixis polystachya
Plantae	Tracheophyta	Meliaceae	Aphanamixis	Aphanamixis polystachya

Kingdom	Phylum	Family	Genus	Link to taxonomy
Plantae	Tracheophyta	Simaroubaceae	Castela
Plantae	Tracheophyta	Simaroubaceae	Castela	Castela texana

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Meliaceae	Walsura	Walsura trifoliolata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Aglaia	Aglaia rubiginosa

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Triterpenoids	Apotirucallane triterpenoids

Molecular Properties

Total atom number	84
Heavy atom number	34
Bond count	37
Number of carbons	30
Minimal number of rings	4
Maximal number of rings	10

Molecular Descriptors

NP-likeness score	1.21
Alogp	4.85
Alogp2	23.53
Apol	89.3476
Bpol	55.6183
EccentricConnectivityIndexDescriptor	821
FmfDescriptor	0.5
Fsp3	0.9
FragmentComplexityDescriptor	6447.04
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	1
WienerPathNumber	3274
Xlogp	6.758
ZagrebIndex	200
TopoPSA	77.76