Clematochinenoside D
PubChem CID: 49799226
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| Compound Synonyms | CLEMATOCHINENOSIDE D, CHEMBL1171253, BDBM50322756, 3-O-[(3-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 | 666.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 129.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3780.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 47.0 |
| 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)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-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 | -4.9 |
| Molecular Formula | C86H132O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUKNLPLKUUCJEO-BGRFPKFFSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -2.338 |
| Rotatable Bond Count | 27.0 |
| Logd | 0.288 |
| Compound Name | Clematochinenoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1852.81 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1852.81 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1853.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 47.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.474764404651162 |
| Inchi | InChI=1S/C86H132O43/c1-33-50(94)56(100)61(105)74(116-33)125-67-42(27-88)119-72(63(107)58(67)102)114-30-44-53(97)57(101)62(106)76(122-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-90)46(82)16-19-85(47,8)84(36,7)21-23-86)123-79-71(52(96)39(92)29-113-79)128-77-65(109)69(51(95)34(2)117-77)127-73-60(104)54(98)45(31-115-73)121-75-64(108)59(103)68(43(28-89)120-75)126-78-66(110)70(55(99)41(26-87)118-78)124-49(93)15-11-35-10-13-40(112-9)38(91)24-35/h10-13,15,24,33-34,37,39,41-48,50-79,87-92,94-110H,14,16-23,25-32H2,1-9H3/b15-11+/t33-,34-,37-,39+,41+,42+,43+,44+,45+,46+,47+,48-,50-,51-,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-,82-,83-,84+,85+,86-/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)OC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 14.0 |
| 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