Cernuoside A
PubChem CID: 21668763
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CERNUOSIDE A, CHEMBL499404, MGKHSBUGNYQRRH-SCBJEXJVSA-, BDBM50259653, 3-O-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)[beta-D-glucopyranosyl(1->4)]-alpha-L-rhamnopyanosyl oleanolic acid 28-O-alpha-L-rhamnopyanosyl(1->4)-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside, InChI=1/C71H116O35/c1-26-38(75)44(81)49(86)59(95-26)103-55-32(23-74)99-58(53(90)48(55)85)93-24-33-42(79)47(84)52(89)62(100-33)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)102-64-57(43(80)34(25-94 |
|---|---|
| Topological Polar Surface Area | 551.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 106.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 42.0 |
| Uniprot Id | P23739 |
| 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)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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 |
| Xlogp | -3.9 |
| Molecular Formula | C71H116O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGKHSBUGNYQRRH-SCBJEXJVSA-N |
| Fcsp3 | 0.9577464788732394 |
| Logs | -2.624 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.133 |
| Compound Name | Cernuoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1528.73 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1528.73 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1529.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6003788000000085 |
| Inchi | InChI=1S/C71H116O35/c1-26-38(75)44(81)49(86)59(95-26)103-55-32(23-74)99-58(53(90)48(55)85)93-24-33-42(79)47(84)52(89)62(100-33)106-65(92)71-18-16-66(3,4)20-29(71)28-10-11-36-68(7)14-13-37(67(5,6)35(68)12-15-70(36,9)69(28,8)17-19-71)102-64-57(43(80)34(25-94-64)101-60-50(87)45(82)40(77)30(21-72)97-60)105-63-54(91)56(39(76)27(2)96-63)104-61-51(88)46(83)41(78)31(22-73)98-61/h10,26-27,29-64,72-91H,11-25H2,1-9H3/t26-,27-,29-,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,68-,69+,70+,71-/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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all