(1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
PubChem CID: 44584521
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| Compound Synonyms | CHEMBL451454 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C39H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSZMBCCZDCLCSY-NBWVGYPQSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.406 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.097 |
| Compound Name | (1S,2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.356116539130436 |
| Inchi | InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8-/t23-,24+,27-,30+,31-,32+,34+,36+,37-,38-,39+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@H]3C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)COC(=O)/C=C\C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Reference: