LOTUS: Natural Products Online

Q105158943

[object Object]

Name	8a-methyl-3,5-dimethylidene-3ah,4h,4ah,9h,9ah-naphtho[2,3-b]furan-2,6-dione
Wikidata	Q105158943
Mol. formula	C15H16O3
CAS registry number	-
Mol. weight	244.2863

Representations

Temporary LOTUS id	LTS0129449
Name	8a-methyl-3,5-dimethylidene-3ah,4h,4ah,9h,9ah-naphtho[2,3-b]furan-2,6-dione
Canonical SMILES	C=C1C(=O)OC2CC3(C)C=CC(=O)C(=C)C3CC12
2D SMILES	C=C1C(=O)OC2CC3(C)C=CC(=O)C(=C)C3CC12
IUPAC name	8a-methyl-3,5-dimethylidene-2H,3H,3aH,4H,4aH,5H,6H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione
InChI	InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3
InChIKey	LXMUZMFQJGRVFW-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CCC2CC3CCC=CC3CC12

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Saussurea	Saussurea parviflora

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Montanoa	Montanoa speciosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Stevia	Stevia achalensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Encelia	Encelia asperifolia

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Eudesmane sesquiterpenoids

Molecular Properties

Total atom number	34
Heavy atom number	18
Bond count	20
Number of carbons	15
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1
Alogp	2.2
Alogp2	4.84
Apol	39.4747
Bpol	21.3233
EccentricConnectivityIndexDescriptor	240
FmfDescriptor	0.7222
Fsp3	0.4667
FragmentComplexityDescriptor	990.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	528
Xlogp	1.359
ZagrebIndex	104
TopoPSA	43.37