LOTUS: Natural Products Online

Q105275397

[object Object]

Name	5-{5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl}-3-methylpent-2-enoic acid
Wikidata	Q105275397
Mol. formula	C22H34O4
CAS registry number	-
Mol. weight	362.5038

Representations

Temporary LOTUS id	LTS0163530
Name	5-{5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl}-3-methylpent-2-enoic acid
Canonical SMILES	C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)=CC(=O)O
2D SMILES	C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)=CC(=O)O
IUPAC name	5-{5-[(acetyloxy)methyl]-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl}-3-methylpent-2-enoic acid
InChI	InChI=1S/C22H34O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h13,18-19H,2,6-12,14H2,1,3-5H3,(H,24,25)
InChIKey	ULWOIBVJYLRVQJ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1CCC2CCCCC2C1

Organism taxonomy

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

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

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	Pinaceae	Pinus	Pinus sylvestris

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Diterpenoids	Labdane diterpenoids

Molecular Properties

Total atom number	60
Heavy atom number	26
Bond count	27
Number of carbons	22
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1.24
Alogp	4.99
Alogp2	24.87
Apol	64.599
Bpol	41.001
EccentricConnectivityIndexDescriptor	511
FmfDescriptor	0.3846
Fsp3	0.7273
FragmentComplexityDescriptor	3071.04
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	1
WienerPathNumber	1659
Xlogp	5.949
ZagrebIndex	134
TopoPSA	63.6