LOTUS: Natural Products Online

Q105283491

[object Object]

Name	8-hydroxy-3-isopropyl-8a-methyl-2,3,3a,6,7,8-hexahydro-1h-azulene-5-carbaldehyde
Wikidata	Q105283491
Mol. formula	C15H24O2
CAS registry number	-
Mol. weight	236.3504

Representations

Temporary LOTUS id	LTS0223379
Name	8-hydroxy-3-isopropyl-8a-methyl-2,3,3a,6,7,8-hexahydro-1h-azulene-5-carbaldehyde
Canonical SMILES	CC(C)C1CCC2(C)C(O)CCC(C=O)=CC12
2D SMILES	CC(C)C1CCC2(C)C(O)CCC(C=O)=CC12
IUPAC name	8-hydroxy-8a-methyl-3-(propan-2-yl)-1,2,3,3a,6,7,8,8a-octahydroazulene-5-carbaldehyde
InChI	InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3
InChIKey	VBTLMTQHIPAVNS-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	C1=CC2CCCC2CCC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Chromolaena	Chromolaena laevigata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Jacobaea	Jacobaea argunensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Litsea	Litsea verticillata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Erigeron	Erigeron annuus
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Erigeron	Erigeron sumatrensis
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Conyza	Conyza sumatrensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Erigeron	Erigeron sumatrensis
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Conyza	Conyza sumatrensis
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Erigeron	Erigeron annuus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Erigeron	Erigeron annuus
Plantae	Tracheophyta	Asteraceae	Erigeron	Erigeron sumatrensis
Plantae	Tracheophyta	Asteraceae	Erigeron	Erigeron annuus
Plantae	Tracheophyta	Asteraceae	Conyza	Conyza sumatrensis

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Eudesmane sesquiterpenoids

Molecular Properties

Total atom number	41
Heavy atom number	17
Bond count	18
Number of carbons	15
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1
Alogp	3.01
Alogp2	9.08
Apol	44.007
Bpol	27.195
EccentricConnectivityIndexDescriptor	196
FmfDescriptor	0.5882
Fsp3	0.8
FragmentComplexityDescriptor	1492.02
PetitjeanNumber	0.4286
LipinskiRuleOf5Failures	0
WienerPathNumber	454
Xlogp	3.291
ZagrebIndex	90
TopoPSA	37.3