Clethroidoside A
PubChem CID: 56601653
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| Compound Synonyms | Clethroidoside A, CHEBI:69601, DTXSID901105046, Q27137944, (3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside, 1335200-64-0, 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-3beta,16alpha,28-trihydroxyolean-12-ene, I+/--L-Arabinopyranoside, (3I(2),16I+/-)-16,28-dihydroxyolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]- |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C47H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDMNJNSCPQVDIN-JYBDQZIRSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -4.011 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.85 |
| Compound Name | Clethroidoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.330968800000005 |
| Inchi | InChI=1S/C47H78O17/c1-42(2)14-15-47(21-50)23(16-42)22-8-9-28-44(5)12-11-30(43(3,4)27(44)10-13-45(28,6)46(22,7)17-29(47)51)63-41-38(64-40-37(58)35(56)32(53)25(19-49)61-40)33(54)26(20-59-41)62-39-36(57)34(55)31(52)24(18-48)60-39/h8,23-41,48-58H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients