Clematochinenoside G
PubChem CID: 49799229
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| Compound Synonyms | CLEMATOCHINENOSIDE G, CHEMBL1171256, BDBM50322759, 3-O-beta-D-glucopyranosyl-(1-3)-[(2-O-isoferuloyl)-beta-D-glucopyranosyl]-(1-4)-beta-D-glucopyranosyl-(1-4)-beta-D-ribopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 745.0 |
| Hydrogen Bond Donor Count | 26.0 |
| Heavy Atom Count | 140.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 52.0 |
| Uniprot Id | P23219, P35354 |
| 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,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 |
| Prediction Hob | 0.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | -6.5 |
| Molecular Formula | C92H142O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSUTUTIGOVBVSY-WHFZGNONSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -2.099 |
| Rotatable Bond Count | 30.0 |
| Logd | -0.069 |
| Compound Name | Clematochinenoside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2014.87 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2014.87 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2016.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 52.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.271334285714288 |
| Inchi | InChI=1S/C92H142O48/c1-34-52(101)59(108)65(114)79(125-34)135-71-44(28-95)129-77(68(117)62(71)111)123-31-46-56(105)61(110)67(116)82(132-46)140-86(120)92-22-20-87(3,4)25-38(92)37-12-14-49-88(5)18-17-50(89(6,33-97)48(88)16-19-91(49,8)90(37,7)21-23-92)133-84-75(54(103)40(99)30-122-84)139-83-70(119)73(53(102)35(2)126-83)137-78-64(113)57(106)47(32-124-78)131-80-69(118)63(112)72(45(29-96)130-80)136-85-76(134-51(100)15-11-36-10-13-41(121-9)39(98)24-36)74(58(107)43(27-94)128-85)138-81-66(115)60(109)55(104)42(26-93)127-81/h10-13,15,24,34-35,38,40,42-50,52-85,93-99,101-119H,14,16-23,25-33H2,1-9H3/b15-11+/t34-,35-,38-,40+,42+,43+,44+,45+,46+,47+,48+,49+,50-,52-,53-,54-,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-,90+,91+,92-/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]([C@@]8(C)CO)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[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 15.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all