Vernolepin
PubChem CID: 442322
Connections displayed (default: 10).
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| Compound Synonyms | Vernolepin, 18542-37-5, DL-Vernolepin, (+)-Vernolepin, (+/-)-Vernolepin, Vernolepin, (+/-)-, 09S3QZL7WH, (3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione, Vernolepin (+/-)-form [MI], UNII-09S3QZL7WH, NSC-106398, 6640X1BVDX, CHEBI:9963, 2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 5a-ethenyloctahydro-4-hydroxy-3,9-bis(methylene)-, (3aR,4S,5aR,9aR,9bR)-rel, 59598-29-7, CHEMBL290210, UNII-6640X1BVDX, VERNOLEPIN [MI], SCHEMBL2331515, DTXSID6075146, GLXC-20878, C09582, Q7922030, 2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 3a-beta,4,5,5a,6,9,9a-beta,9b-alpha-octahydro-3,9-dimethylene-4-beta-hydroxy-5a-beta-vinyl-, (+)-, 2H-FURO(2,3-F)(2)BENZOPYRAN-2,8(3H)-DIONE, 5A-ETHENYLOCTAHYDRO-4-HYDROXY-3,9-BIS(METHYLENE)-, (3AR,4S,5AR,9AR,9BR), 2H-Furo(2,3-f)(2)benzopyran-2,8(3H)-dione, 5a-ethenyloctahydro-4-hydroxy-3,9-bis(methylene)-, (3aR,4S,5aR,9aR,9bR)- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFYQXAXVZGMFNW-MVIRXUPPSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.462 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.842 |
| Compound Name | Vernolepin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6822856 |
| Inchi | InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 |
| Smiles | C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vernonia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vernonia Flexuosa (Plant) Rel Props:Source_db:npass_chem_all