Clematochinenoside C
PubChem CID: 49799225
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| Compound Synonyms | CLEMATOCHINENOSIDE C, CHEMBL1171252, BDBM50322755, 3-O-alpha-L-rhamnopyranosyl-(1-6)-[beta-D-glucopyranosyl-(1-4)]-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 | 883.0 |
| Hydrogen Bond Donor Count | 31.0 |
| Heavy Atom Count | 161.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4820.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 62.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,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)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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-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 | -9.8 |
| Molecular Formula | C104H162O57 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMQASNOHJLGJPA-XZZXHIFASA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -1.846 |
| Rotatable Bond Count | 35.0 |
| Logd | -0.507 |
| Compound Name | Clematochinenoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2323.98 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2322.98 |
| Hydrogen Bond Acceptor Count | 57.0 |
| Molecular Weight | 2324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 62.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.807352239751526 |
| Inchi | InChI=1S/C104H162O57/c1-36-56(113)64(121)72(129)87(143-36)142-34-51-82(156-92-74(131)66(123)60(117)45(27-105)146-92)70(127)78(135)93(152-51)159-84-63(120)46(28-106)147-97(86(84)154-55(112)16-12-39-11-14-44(138-10)42(110)25-39)157-81-48(30-108)149-91(77(134)69(81)126)150-50-33-141-89(71(128)62(50)119)158-83-58(115)38(3)145-95(79(83)136)160-85-59(116)43(111)31-139-96(85)153-54-18-19-100(6)52(101(54,7)35-109)17-20-103(9)53(100)15-13-40-41-26-99(4,5)21-23-104(41,24-22-102(40,103)8)98(137)161-94-75(132)67(124)61(118)49(151-94)32-140-88-76(133)68(125)80(47(29-107)148-88)155-90-73(130)65(122)57(114)37(2)144-90/h11-14,16,25,36-38,41,43,45-54,56-97,105-111,113-136H,15,17-24,26-35H2,1-10H3/b16-12+/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-,100-,101-,102+,103+,104-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3OC(=O)/C=C/C4=CC(=C(C=C4)OC)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6CO[C@H]([C@@H]([C@@H]6O)O)O[C@@H]7[C@H]([C@@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H]([C@@H](CO[C@H]8O[C@H]9CC[C@]1([C@H]([C@]9(C)CO)CC[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=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)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)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