Asiaticoside B
PubChem CID: 91618002
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| Compound Synonyms | ASIATICOSIDE B, Terminoloside, 125265-68-1, UNII-17E01H280E, 17E01H280E, Olean-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester, (2alpha,3beta,4alpha,6beta)-, ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) [DSC], OLEAN-12-EN-28-OIC ACID, 2,3,6,23-TETRAHYDROXY-, O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-.BETA.-D-GLUCOPYRANOSYL ESTER, (2.ALPHA.,3.BETA.,4.ALPHA.,6.BETA.)-, Asiaticoside B (Standard), HY-N5052R, CHEBI:187486, DTXSID101317354, AFA26568, HY-N5052, AKOS040760100, DA-61257, MS-31826, CS-0032200, D85110, Q27251906, ASIATICOSIDE B (CONSTITUENT OF CENTELLA ASIATICA) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 335.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))O)))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| 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]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O20 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 |
| Inchi Key | NNWMHSNRRWMMBI-PJISEHJASA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | asiaticoside b |
| Functional Groups | CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Asiaticoside B |
| Exact Mass | 974.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 974.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 975.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11605675 - 2. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:ISBN:9770972795006