Clematernoside B
PubChem CID: 49799230
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| Compound Synonyms | CLEMATERNOSIDE B, CHEMBL1171257, BDBM50322760 |
|---|---|
| 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,5S)-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-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 | -3.7 |
| Molecular Formula | C86H132O42 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUCJUMIAUUHQKH-KCGRVSEWSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -2.436 |
| Rotatable Bond Count | 26.0 |
| Logd | 0.984 |
| Compound Name | Clematernoside B |
| 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 | -7.210439500000006 |
| Inchi | InChI=1S/C86H132O42/c1-33-50(93)56(99)61(104)74(115-33)124-67-42(28-88)118-72(63(106)58(67)101)113-31-44-53(96)57(100)62(105)76(121-44)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)122-79-71(52(95)39(91)30-112-79)127-77-65(108)69(51(94)34(2)116-77)126-73-60(103)54(97)45(32-114-73)120-75-64(107)59(102)68(43(29-89)119-75)125-78-66(109)70(55(98)41(27-87)117-78)123-49(92)16-12-35-11-14-40(111-10)38(90)25-35/h11-14,16,25,33-34,37,39,41-48,50-79,87-91,93-109H,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)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