(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-11-hydroxy-9-(hydroxymethyl)-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: 156019263
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| Compound Synonyms | CHEMBL4645601 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| 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-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-11-hydroxy-9-(hydroxymethyl)-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 | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C39H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPAQLBIWWREMRV-AXWOZBRASA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.867 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.322 |
| Compound Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-11-hydroxy-9-(hydroxymethyl)-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 | 650.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.046756685106386 |
| Inchi | InChI=1S/C39H54O8/c1-22-13-16-39(34(45)46)18-17-37(5)25(32(39)23(22)2)9-11-30-35(3)20-28(43)33(36(4,21-40)29(35)14-15-38(30,37)6)47-31(44)12-8-24-7-10-26(41)27(42)19-24/h7-10,12,19,22-23,28-30,32-33,40-43H,11,13-18,20-21H2,1-6H3,(H,45,46)/b12-8+/t22-,23+,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)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)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