Cernuoside B
PubChem CID: 21668764
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| Compound Synonyms | CERNUOSIDE B, CHEMBL507403, 260046-56-8, LSWBSHFIBGEFFG-UCGISERLSA-, BDBM50259654, HY-N11452, 3-O-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)[beta-D-glucopyranosyl(1->4)]-alpha-L-rhamnopyanosyl hederagenin 28-O-alpha-L-rhamnopyanosyl(1->4)-beta-D-glucopyranosyl(1->6)-beta-D-glucopyranoside, InChI=1/C71H116O36/c1-26-38(76)44(82)49(87)59(96-26)104-55-32(22-74)100-58(53(91)48(55)86)94-23-33-42(80)47(85)52(90)62(101-33)107-65(93)71-17-15-66(3,4)19-29(71)28-9-10-36-67(5)13-12-37(68(6,25-75)35(67)11-14-70(36,8)69(28,7)16-18-71)103-64-57(43(81)34(2 |
|---|---|
| Topological Polar Surface Area | 571.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 107.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| 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,9R,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-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 |
| Xlogp | -5.1 |
| Molecular Formula | C71H116O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSWBSHFIBGEFFG-UCGISERLSA-N |
| Fcsp3 | 0.9577464788732394 |
| Logs | -2.531 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.357 |
| Compound Name | Cernuoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1544.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1544.72 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1545.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.864972600000008 |
| Inchi | InChI=1S/C71H116O36/c1-26-38(76)44(82)49(87)59(96-26)104-55-32(22-74)100-58(53(91)48(55)86)94-23-33-42(80)47(85)52(90)62(101-33)107-65(93)71-17-15-66(3,4)19-29(71)28-9-10-36-67(5)13-12-37(68(6,25-75)35(67)11-14-70(36,8)69(28,7)16-18-71)103-64-57(43(81)34(24-95-64)102-60-50(88)45(83)40(78)30(20-72)98-60)106-63-54(92)56(39(77)27(2)97-63)105-61-51(89)46(84)41(79)31(21-73)99-61/h9,26-27,29-64,72-92H,10-25H2,1-8H3/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-,67-,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]([C@@]8(C)CO)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