Q104940851

[object Object]
Name8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
WikidataQ104940851
Mol. formulaC48H78O21
CAS registry number-
Mol. weight991.1222

Representations

Temporary LOTUS idLTS0138176
Name8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Canonical SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(OC6OC(CO)C(O)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5C(O)CC43C)C2C1C
2D SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(OC6OC(CO)C(O)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5C(O)CC43C)C2C1C
IUPAC name8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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/C48H78O21/c1-19-9-10-48(43(62)63)12-11-46(5)21(28(48)20(19)2)7-8-27-44(3)14-23(65-41-36(60)33(57)30(54)25(16-50)67-41)39(69-42-37(61)34(58)31(55)26(17-51)68-42)45(4,38(44)22(52)13-47(27,46)6)18-64-40-35(59)32(56)29(53)24(15-49)66-40/h7,19-20,22-42,49-61H,8-18H2,1-6H3,(H,62,63)
InChIKeyBOVSXLSGCVAGCZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number147
Heavy atom number69
Bond count76
Number of carbons48
Minimal number of rings8
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.17
Alogp-2
Alogp24
Apol 153.3319
Bpol 97.7241
EccentricConnectivityIndexDescriptor 2033
FmfDescriptor 0.6377
Fsp3 0.9375
FragmentComplexityDescriptor 19024.21
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 4
WienerPathNumber19206
Xlogp 1.594
ZagrebIndex 398
TopoPSA 355.67