(2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,Z)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,6b,9,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
PubChem CID: 44583701
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| Compound Synonyms | CHEMBL449066, BDBM50269161, (2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,Z)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,6b,9,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P19174 |
| Iupac Name | (2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,6b,9,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT4581 |
| Xlogp | 7.9 |
| Molecular Formula | C39H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPFZMNVQNXAVPE-SLRGQNDKSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.623 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.073 |
| Compound Name | (2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS,Z)-10-hydroxy-6a-(4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl)-2,6b,9,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.362867666666668 |
| Inchi | InChI=1S/C39H54O6/c1-24-13-18-38(34(43)44)19-20-39(23-26(40)9-7-25-8-11-29(41)30(22-25)45-6)27(28(38)21-24)10-12-32-36(4)16-15-33(42)35(2,3)31(36)14-17-37(32,39)5/h7-11,22,24,28,31-33,41-42H,12-21,23H2,1-6H3,(H,43,44)/b9-7-/t24-,28+,31+,32-,33+,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(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)CC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all