LOTUS: Natural Products Online

Q105212615

[object Object]

Name	3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-7-carboxylic acid
Wikidata	Q105212615
Mol. formula	C20H32O3
CAS registry number	-
Mol. weight	320.467

Representations

Temporary LOTUS id	LTS0148463
Name	3-ethenyl-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-7-carboxylic acid
Canonical SMILES	C=CC1(C)CCC2C(C)(CCC3C(C)(C(=O)O)CCCC23C)O1
2D SMILES	C=CC1(C)CCC2C(C)(CCC3C(C)(C(=O)O)CCCC23C)O1
IUPAC name	3-ethenyl-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-7-carboxylic acid
InChI	InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)
InChIKey	POQLUTMXUBSNEN-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CCCC2C1CCC3CCCCC32

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Chrysocephalum	Chrysocephalum ambiguum
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Leiocarpa	Leiocarpa semicalva

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Leiocarpa	Leiocarpa semicalva
Plantae	Tracheophyta	Asteraceae	Chrysocephalum	Chrysocephalum ambiguum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Aster	Aster spathulifolius
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Aster	Aster oharai

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Aster	Aster spathulifolius
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Aster	Aster oharai

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus resinosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Salvia	Salvia palaestina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus sylvestris

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Aster	Aster spathulifolius

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Pinaceae	Pinus	Pinus nigra

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Diterpenoids	Labdane diterpenoids

Molecular Properties

Total atom number	55
Heavy atom number	23
Bond count	25
Number of carbons	20
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1.41
Alogp	4.16
Alogp2	17.26
Apol	58.9434
Bpol	37.8566
EccentricConnectivityIndexDescriptor	365
FmfDescriptor	0.6087
Fsp3	0.85
FragmentComplexityDescriptor	2743.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1016
Xlogp	4.513
ZagrebIndex	134
TopoPSA	46.53