Chlorajaponilide C
PubChem CID: 53359228
Connections displayed (default: 10).
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| Compound Synonyms | Chlorajaponilide C, CHEMBL4061210, CHEBI:69779, Q27138121 |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 4-O-[[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[[(E)-4-hydroxy-3-methylbut-2-enoyl]oxymethyl]-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-5-yl]methyl] 1-O-methyl butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C41H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZYXGNOWZQQMDJ-JGJIUCFZSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -2.315 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.089 |
| Compound Name | Chlorajaponilide C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 764.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9350902000000025 |
| Inchi | InChI=1S/C41H48O14/c1-17(14-42)9-30(45)54-16-40(50)25-12-24(25)38(3)26(40)13-23-21(15-53-29(44)8-7-28(43)51-5)37(49)55-41(23)27(38)11-20-19-10-22(19)39(4)32(20)33(41)31(34(46)35(39)47)18(2)36(48)52-6/h9,19,22,24-27,33,35,42,47,50H,7-8,10-16H2,1-6H3/b17-9+,31-18-/t19-,22-,24-,25+,26-,27+,33+,35+,38+,39+,40+,41+/m1/s1 |
| Smiles | C/C(=C\C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)CCC(=O)OC)C)O)/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients