Penicitrinone A
PubChem CID: 11682371
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| Compound Synonyms | Penicitrinone A, (6S,7R,17S,18R)-3-hydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2,4,9,12,15-hexaen-14-one, (6S,7R,17S,18R)-3-hydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo(10.7.1.02,10.05,9.016,20)icosa-1(20),2,4,9,12,15-hexaen-14-one, CHEBI:205161 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S,7R,17S,18R)-3-hydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(20),2,4,9,12,15-hexaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZDGQCYEIYZRBL-NRMKKVEVSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -5.186 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.694 |
| Compound Name | Penicitrinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.901428 |
| Inchi | InChI=1S/C23H24O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,25H,1-6H3/t8-,9-,12-,13-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C3C1=C(C(=O)C=C3OC4=C5C(=C(C(=C24)O)C)[C@@H]([C@H](O5)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients