Crotafuran A
PubChem CID: 10245439
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| Compound Synonyms | CROTAFURAN A, (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo(10.8.0.02,10.05,9.013,18)icosa-2(10),3,5(9),7,13(18),14,16-heptaen-16-ol, (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),7,13(18),14,16-heptaen-16-ol, CHEMBL6900, 427879-14-9 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),7,13(18),14,16-heptaen-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNHKKFCHFULPFL-YWZLYKJASA-N |
| Fcsp3 | 0.2 |
| Logs | -4.695 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.119 |
| Compound Name | Crotafuran A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0450328 |
| Inchi | InChI=1S/C20H16O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-8,15,20-21H,1,9H2,2H3/t15-,20-/m0/s1 |
| Smiles | CC(=C)C1=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Assamica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients