Clematochinenoside F
PubChem CID: 49799228
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| Compound Synonyms | CLEMATOCHINENOSIDE F, CHEMBL1171255, BDBM50322758, 3-O-[(6-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 oleanolic acid 28-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-Dglucopyranoside |
|---|---|
| Topological Polar Surface Area | 645.0 |
| Hydrogen Bond Donor Count | 22.0 |
| Heavy Atom Count | 128.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3760.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| 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,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-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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 |
| Target Id | NPT30, NPT31 |
| Xlogp | -4.3 |
| Molecular Formula | C86H132O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLQHHSUVYKIMDZ-PGLUCOPWSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -2.491 |
| Rotatable Bond Count | 26.0 |
| Logd | 0.972 |
| Compound Name | Clematochinenoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1836.82 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1836.82 |
| Hydrogen Bond Acceptor Count | 42.0 |
| Molecular Weight | 1837.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 46.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.863939500000007 |
| Inchi | InChI=1S/C86H132O42/c1-33-50(92)56(98)62(104)74(116-33)124-68-41(27-87)118-72(65(107)59(68)101)114-31-44-54(96)58(100)64(106)77(122-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)123-79-71(52(94)39(90)29-113-79)127-78-67(109)70(51(93)34(2)117-78)126-73-61(103)55(97)45(32-115-73)120-75-66(108)60(102)69(42(28-88)119-75)125-76-63(105)57(99)53(95)43(121-76)30-112-49(91)16-12-35-11-14-40(111-10)38(89)25-35/h11-14,16,25,33-34,37,39,41-48,50-79,87-90,92-109H,15,17-24,26-32H2,1-10H3/b16-12+/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-,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](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[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)COC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)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