methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID: 137652667
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| Compound Synonyms | CHEMBL4095491 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Is Pains | False |
| Molecular Formula | C41H58O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWUYHQGVIVJIMV-ZEXNCNKASA-N |
| Fcsp3 | 0.7073170731707317 |
| Rotatable Bond Count | 8.0 |
| Compound Name | methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.418 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 662.418 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.894729600000002 |
| Inchi | InChI=1S/C41H58O7/c1-25-15-20-40(36(45)47-8)21-22-41(24-48-34(44)14-10-27-9-12-29(42)30(23-27)46-7)28(35(40)26(25)2)11-13-32-38(5)18-17-33(43)37(3,4)31(38)16-19-39(32,41)6/h9-12,14,23,25-26,31-33,35,42-43H,13,15-22,24H2,1-8H3/b14-10+/t25-,26+,31+,32-,33+,35+,38+,39-,40+,41+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients