(3R)-Candenatenin F
PubChem CID: 44254971
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| Compound Synonyms | (3R)-Candenatenin F, CHEMBL1081327 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Is Pains | False |
| Molecular Formula | C26H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSPPAVJBGOMDRW-HKYPXWLPSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (3R)-Candenatenin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.578348696551724 |
| Inchi | InChI=1S/C26H32O3/c1-18(2)6-5-7-19(3)8-14-24-25(27)15-11-21-16-22(17-29-26(21)24)20-9-12-23(28-4)13-10-20/h6,8-13,15,22,27H,5,7,14,16-17H2,1-4H3/b19-8+/t22-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC2=C1OC[C@H](C2)C3=CC=C(C=C3)OC)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients