Q104399399

[object Object]
NameMethyl (2s,4ar,6ar,10s,10ar,10br)-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-4-oxo-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate
WikidataQ104399399
Mol. formulaC21H26O6
CAS registry number-
Mol. weight374.4283

Representations

Temporary LOTUS idLTS0235657
NameMethyl (2s,4ar,6ar,10s,10ar,10br)-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-4-oxo-1h,2h,4ah,5h,6h,9h,10h,10ah-naphtho[2,1-c]pyran-7-carboxylate
Canonical SMILESCOC(=O)C1=CC[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C
2D SMILESCOC(=O)C1=CCC(O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C
IUPAC namemethyl (2S,4aR,6aR,10S,10aR,10bR)-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate
InChIInChI=1S/C21H26O6/c1-20-8-6-14-19(24)27-16(12-7-9-26-11-12)10-21(14,2)17(20)15(22)5-4-13(20)18(23)25-3/h4,7,9,11,14-17,22H,5-6,8,10H2,1-3H3/t14-,15-,16-,17-,20-,21-/m0/s1
InChIKeyGFUASHMLKMINGK-KZVLABISSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCC3CCC4C=CCCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia divinorum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane diterpenoids

Molecular Properties

Total atom number53
Heavy atom number27
Bond count30
Number of carbons21
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 0.99
Alogp2.36
Alogp25.58
Apol 59.1086
Bpol 36.0874
EccentricConnectivityIndexDescriptor 491
FmfDescriptor 0.7037
Fsp3 0.619
FragmentComplexityDescriptor 2434.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1579
Xlogp 2.208
ZagrebIndex 154
TopoPSA 85.97