Q105189220

[object Object]
Name(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(2-oxoethyl)-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate
WikidataQ105189220
Mol. formulaC49H78O19
CAS registry number-
Mol. weight971.1341

Representations

Temporary LOTUS idLTS0088160
Name(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1s,2r,4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(2-oxoethyl)-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylate
Canonical SMILESC[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CC=O)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C
2D SMILESCC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CC=O)C5CCC43C)C2C1C
IUPAC name(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1S,2R,4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(2-oxoethyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChIInChI=1S/C49H78O19/c1-21-10-13-49(15-14-47(6)24(30(49)22(21)2)8-9-29-46(5)18-25(52)40(61)45(4,16-17-50)28(46)11-12-48(29,47)7)44(62)68-43-37(59)34(56)32(54)27(66-43)20-63-41-38(60)35(57)39(26(19-51)65-41)67-42-36(58)33(55)31(53)23(3)64-42/h8,17,21-23,25-43,51-61H,9-16,18-20H2,1-7H3/t21-,22+,23+,25-,26-,27-,28+,29-,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41-,42+,43+,45+,46+,47-,48-,49+/m1/s1
InChIKeyOBYIGFCOMHGJTB-VIBPWZAGSA-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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number146
Heavy atom number68
Bond count75
Number of carbons49
Minimal number of rings8
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1.17
Alogp0.19
Alogp20.04
Apol 153.4879
Bpol 98.6821
EccentricConnectivityIndexDescriptor 3159
FmfDescriptor 0.6618
Fsp3 0.9184
FragmentComplexityDescriptor 18853.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber23395
Xlogp 3.567
ZagrebIndex 392
TopoPSA 312.05