Psorofebrin
PubChem CID: 14352929
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| Compound Synonyms | psorofebrin, (3S,6R,7R)-6,18-dihydroxy-11-methoxy-6-methyl-4,8,20-trioxapentacyclo(10.8.0.02,9.03,7.014,19)icosa-1,9,11,14(19),15,17-hexaen-13-one, (3S,6R,7R)-6,18-dihydroxy-11-methoxy-6-methyl-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14(19),15,17-hexaen-13-one, CHEMBL518565 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,6R,7R)-6,18-dihydroxy-11-methoxy-6-methyl-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14(19),15,17-hexaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDHCSGNLOGAREA-IPMKNSEASA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -5.373 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.337 |
| Compound Name | Psorofebrin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.616507538461539 |
| Inchi | InChI=1S/C19H16O7/c1-19(22)7-24-17-13-11(25-18(17)19)6-10(23-2)12-14(21)8-4-3-5-9(20)15(8)26-16(12)13/h3-6,17-18,20,22H,7H2,1-2H3/t17-,18+,19+/m0/s1 |
| Smiles | C[C@]1(CO[C@@H]2[C@H]1OC3=CC(=C4C(=C23)OC5=C(C4=O)C=CC=C5O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients