LOTUS: Natural Products Online

Q105020302

[object Object]

Name	5,6-dihydroxy-7-(1-hydroxypropan-2-yl)-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Wikidata	Q105020302
Mol. formula	C20H28O5
CAS registry number	-
Mol. weight	348.4341

Representations

Temporary LOTUS id	LTS0218418
Name	5,6-dihydroxy-7-(1-hydroxypropan-2-yl)-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Canonical SMILES	CC(CO)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2
2D SMILES	CC(CO)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2
IUPAC name	5,6-dihydroxy-7-(1-hydroxypropan-2-yl)-1,1-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid
InChI	InChI=1S/C20H28O5/c1-11(10-21)13-9-12-5-6-14-19(2,3)7-4-8-20(14,18(24)25)15(12)17(23)16(13)22/h9,11,14,21-23H,4-8,10H2,1-3H3,(H,24,25)
InChIKey	GUNGXQJKXNQLMP-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2c(c1)CCC3CCCCC23

Organism taxonomy

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

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

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

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

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Diterpenoids	Abietane diterpenoids

Molecular Properties

Total atom number	53
Heavy atom number	25
Bond count	27
Number of carbons	20
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1.24
Alogp	3.67
Alogp2	13.48
Apol	57.8802
Bpol	31.5678
EccentricConnectivityIndexDescriptor	403
FmfDescriptor	0.56
Fsp3	0.65
FragmentComplexityDescriptor	2425.05
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1260
Xlogp	4.343
ZagrebIndex	140
TopoPSA	97.99