LOTUS: Natural Products Online

Q82929160

[object Object]

Name	5,7-dihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3ah-azuleno[6,5-b]furan-2-one
Wikidata	Q82929160
Mol. formula	C15H22O4
CAS registry number	-
Mol. weight	266.3334

Representations

Temporary LOTUS id	LTS0106699
Name	5,7-dihydroxy-4a,8-dimethyl-3-methylidene-octahydro-3ah-azuleno[6,5-b]furan-2-one
Canonical SMILES	C=C1C(=O)OC2CC(C)C3C(O)CC(O)C3(C)CC12
2D SMILES	C=C1C(=O)OC2CC(C)C3C(O)CC(O)C3(C)CC12
IUPAC name	5,7-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one
InChI	InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-13,16-17H,2,4-6H2,1,3H3
InChIKey	BPUNWVGCTMEMKQ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CCC2CC3CCCC3CCC12

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia aristata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Inula	Inula japonica

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Gaillardia	Gaillardia aristata
Plantae	Tracheophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Gaillardia	Gaillardia aristata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia aristata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Gaillardia	Gaillardia aristata
Plantae	Tracheophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia pulchella

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Psilostrophe	Psilostrophe cooperi

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Gaillardia	Gaillardia coahuilensis

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Pseudoguaiane sesquiterpenoids

Molecular Properties

Total atom number	41
Heavy atom number	19
Bond count	21
Number of carbons	15
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	0.98
Alogp	1.17
Alogp2	1.36
Apol	44.2774
Bpol	26.9246
EccentricConnectivityIndexDescriptor	247
FmfDescriptor	0.6842
Fsp3	0.8
FragmentComplexityDescriptor	1507.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	586
Xlogp	1.276
ZagrebIndex	110
TopoPSA	66.76