Q104399585

[object Object]
Name(2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate
WikidataQ104399585
Mol. formulaC38H44O11
CAS registry number-
Mol. weight676.7508

Representations

Temporary LOTUS idLTS0119933
Name(2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate
Canonical SMILESC=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1
2D SMILESC=CC1(C)CC(OC(=O)c2ccccc2)C2C(O)(C1=O)C(OC(C)=O)CC1C(C)(C)C(O)C(OC(C)=O)C(OC(=O)c3ccccc3)C12C
IUPAC name(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-bis(acetyloxy)-5-(benzoyloxy)-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate
InChIInChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1
InChIKeyHIBFBUSEUDRQMX-OFUWLHILSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CCCC3CCC4CCCC(OCc5ccccc5)C4C23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Catoferia  Catoferia spicata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Catoferia  Catoferia spicata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Catoferia  Catoferia spicata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Catoferia  Catoferia spicata Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon aristatus Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusLink to taxonomy
 Plantae  Tracheophyta  Lamiaceae  Orthosiphon 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Orthosiphon  Orthosiphon grandiflorus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPimarane and Isopimarane diterpenoids

Molecular Properties

Total atom number93
Heavy atom number49
Bond count53
Number of carbons38
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.27
Alogp4.03
Alogp216.21
Apol 105.0409
Bpol 60.5551
EccentricConnectivityIndexDescriptor 1179
FmfDescriptor 0.6122
Fsp3 0.5
FragmentComplexityDescriptor 7057.11
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 4
WienerPathNumber7394
Xlogp 5.774
ZagrebIndex 272
TopoPSA 162.73