(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 156012891
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| Compound Synonyms | CHEMBL4638771 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C39H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STMRENAXEMBDSK-KJVBOBAHSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.212 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.641 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-11-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.516616539130435 |
| Inchi | InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(46-31(42)14-9-25-7-10-26(41)11-8-25)33(43)36(4,22-40)29(35)16-17-38(30,37)6/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9+/t23-,24+,28-,29-,30-,32+,33+,35+,36+,37-,38-,39+/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(C[C@H]([C@@H]([C@@]5(C)CO)O)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Source_db:cmaup_ingredients