Q105136769

[object Object]
Name(1s,2r,4as,6as,6br,8as,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
WikidataQ105136769
Mol. formulaC30H48O5
CAS registry number-
Mol. weight488.7003

Representations

Temporary LOTUS idLTS0066543
Name(1s,2r,4as,6as,6br,8as,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Canonical SMILESC[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
2D SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C
IUPAC name(1S,2R,4aS,6aS,6bR,8aS,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChIInChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21+,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
InChIKeyJXSVIVRDWWRQRT-LBWJMHIJSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Araliaceae  Schefflera  Schefflera heptaphylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Centella  Centella asiatica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lythraceae  Punica  Punica granatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number83
Heavy atom number35
Bond count39
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.17
Alogp4.41
Alogp219.45
Apol 88.8161
Bpol 53.4319
EccentricConnectivityIndexDescriptor 715
FmfDescriptor 0.6286
Fsp3 0.9
FragmentComplexityDescriptor 6379.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3088
Xlogp 7.439
ZagrebIndex 212
TopoPSA 97.99