Dysoxyhainic Acid F
PubChem CID: 53316504
Connections displayed (default: 10).
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| Compound Synonyms | Dysoxyhainic Acid F, CHEMBL1642039 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4aR,4bS,6aS,9S,10aR,12aS)-2-(2-carboxypropan-2-yl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-1,9-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C29H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOBANWAAKSSVAC-FCINTTPOSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.183 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.824 |
| Compound Name | Dysoxyhainic Acid F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.442423000000002 |
| Inchi | InChI=1S/C29H44O6/c1-24(2,21(30)31)19-10-11-28(6)20(29(19,7)23(34)35)9-8-17-18-16-26(4,22(32)33)13-12-25(18,3)14-15-27(17,28)5/h8,18-20H,9-16H2,1-7H3,(H,30,31)(H,32,33)(H,34,35)/t18-,19-,20-,25+,26-,27+,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)C(=O)O)C(C)(C)C(=O)O)C)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dysoxylum Gobara (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dysoxylum Gotadhora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Reference: