(1R,2R,4aR,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid
PubChem CID: 44584522
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL506439 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4aR,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C39H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXLAUZTUGIVUDB-HSCJBSBRSA-N |
| Fcsp3 | 0.6923076923076923 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (1R,2R,4aR,6aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.382 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 650.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.564956685106385 |
| Inchi | InChI=1S/C39H54O8/c1-23-13-19-39(34(43)44)20-14-26-25(33(39)38(23,5)45)9-11-29-35(26,2)17-15-30-36(29,3)18-16-31(41)37(30,4)22-47-32(42)12-8-24-7-10-27(40)28(21-24)46-6/h7-10,12,21,23,26,29-31,33,40-41,45H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8+/t23-,26-,29+,30-,31+,33-,35+,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@]1(C)O)C(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stizophyllum Riparium (Plant) Rel Props:Source_db:cmaup_ingredients