ciwujianoside C4
PubChem CID: 21626482
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| Compound Synonyms | ciwujianoside C4, 114906-75-1, Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-6-O-acetyl-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (3beta)-, CHEMBL3981731, DTXSID201098868, HY-N12296, DA-72248, CS-0897301, O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-O-acetyl-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (3I(2))-3-[[2-O-(6-deoxy-I+/--L-mannopyranosyl)-I+/--L-arabinopyranosyl]oxy]olean-12-en-28-oate |
|---|---|
| Topological Polar Surface Area | 399.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-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,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C61H98O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHHSFOQSESHVRS-WYRPNKAHSA-N |
| Fcsp3 | 0.9344262295081968 |
| Logs | -4.169 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.038 |
| Compound Name | ciwujianoside C4 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1246.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1246.63 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1247.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.483259799999999 |
| Inchi | InChI=1S/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30(63)22-78-54)86-52-45(73)41(69)37(65)26(2)81-52/h11,25-26,29-54,63-75H,12-24H2,1-10H3/t25-,26-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/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(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Hermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients