Crotafuran B
PubChem CID: 10358740
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| Compound Synonyms | CROTAFURAN B, 1-[(1R,12R)-16-Hydroxy-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-7-yl]ethanone, 1-((1R,12R)-16-hydroxy-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-7-yl)ethanone, CHEMBL267742, 427879-15-0 |
|---|---|
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(1R,12R)-16-hydroxy-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-7-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRVLNZLJKIPESL-LIRRHRJNSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.509 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.099 |
| Compound Name | Crotafuran B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 322.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1626592 |
| Inchi | InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1 |
| Smiles | CC(=O)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