6beta-Hydroxyarjunic acid
PubChem CID: 10577466
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| Compound Synonyms | 6beta-hydroxyarjunic acid, CHEMBL475889 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4aR,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYKPBOGDPDYKJM-MRRMTVBYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.692 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.152 |
| Compound Name | 6beta-Hydroxyarjunic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.309789600000001 |
| Inchi | InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(CCC([C@H]([C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)O)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all