Clematernoside K
PubChem CID: 49799267
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| Compound Synonyms | Clematernoside K, CHEMBL1171447, BDBM50322764 |
|---|---|
| Topological Polar Surface Area | 863.0 |
| Hydrogen Bond Donor Count | 30.0 |
| Heavy Atom Count | 160.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 61.0 |
| 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)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(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 | -8.6 |
| Molecular Formula | C104H162O56 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHHFSNCTZVVISM-GRZVMDJFSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -1.866 |
| Rotatable Bond Count | 34.0 |
| Logd | 0.144 |
| Compound Name | Clematernoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2307.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2306.98 |
| Hydrogen Bond Acceptor Count | 56.0 |
| Molecular Weight | 2308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 61.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.542930799999964 |
| Inchi | InChI=1S/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104)152-96-84(59(115)43(110)32-138-96)158-94-79(135)82(58(114)38(3)143-94)156-88-72(128)63(119)51(34-140-88)149-90-78(134)71(127)81(48(31-108)148-90)155-97-86(153-55(111)17-13-39-12-15-44(137-11)42(109)26-39)83(64(120)46(29-106)146-97)157-92-75(131)67(123)62(118)50(150-92)35-141-95-85(69(125)57(113)37(2)144-95)159-91-74(130)66(122)60(116)45(28-105)145-91/h12-15,17,26,36-38,41,43,45-54,56-97,105-110,112-135H,16,18-25,27-35H2,1-11H3/b17-13+/t36-,37-,38-,41-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,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+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,101-,102+,103+,104-/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)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)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 | 17.0 |
| 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