LOTUS: Natural Products Online

Q27106567

[object Object]

Name	Eupatolide
Wikidata	Q27106567
Mol. formula	C15H20O3
CAS registry number	-
Mol. weight	248.3181

Representations

Temporary LOTUS id	LTS0263103
Name	Eupatolide
Canonical SMILES	C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12
2D SMILES	C=C1C(=O)OC2C=C(C)CCC=C(C)CC(O)C12
IUPAC name	(3aR,4R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
InChI	InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
InChIKey	PDEJECFRCJOMEN-OURLZOILSA-N
Deep SMILES	could not be computed
Murcko Framework	O1CCC2CCC=CCCC=CC12

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Aldama	Aldama tucumanensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Cassinia	Cassinia aculeata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Rhodanthe	Rhodanthe floribunda

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Eupatorium	Eupatorium glehni
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Eupatorium	Eupatorium chinense

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Eupatorium	Eupatorium glehni
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Eupatorium	Eupatorium chinense

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Viguiera	Viguiera hypargyrea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helianthus	Helianthus argophyllus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Cassinia	Cassinia subtropica

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

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Pentanema	Pentanema britannicum

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Sesquiterpenoids	Germacrane sesquiterpenoids

Molecular Properties

Total atom number	38
Heavy atom number	18
Bond count	19
Number of carbons	15
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	0.98
Alogp	2.79
Alogp2	7.79
Apol	42.1419
Bpol	24.7381
EccentricConnectivityIndexDescriptor	223
FmfDescriptor	0.7222
Fsp3	0.5333
FragmentComplexityDescriptor	1215.03
PetitjeanNumber	0.2857
LipinskiRuleOf5Failures	0
WienerPathNumber	545
Xlogp	1.856
ZagrebIndex	92
TopoPSA	46.53