Rhododendric Acid A
PubChem CID: 70684863
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rhododendric acid A, CHEMBL2086414, BDBM50391058, (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.9 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYCXQYVHRGJDEW-RXIXQDTDSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.231 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.919 |
| Compound Name | Rhododendric Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.318102800000002 |
| Inchi | InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,19,21-24,31-32H,1,8-17H2,2-6H3,(H,33,34)/t19-,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)C)(C)CO)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Brachycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all