Eleutherin
PubChem CID: 10166
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| Compound Synonyms | Eleutherin, 478-36-4, (+)-Eleutherin, BRN 0087122, (+/-)-Eleutherin, Eleutherin, (+/-)-, 9J86WO1VYK, (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione, 7FTP57M80A, CHEBI:4774, 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-9-methoxy-1,3-dimethyl-, (1R-cis)-, 1H-Naphtho[2,3-c]pyran-5,10-dione, 3,4-dihydro-9-methoxy-1,3-dimethyl-, (1R,3S)-, 64869-73-4, (1R,3S)-9-Methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo(g)isochromene-5,10-dione, 1H-Naphtho(2,3-C)pyran-5,10-dione, 3,4-dihydro-9-methoxy-1,3-dimethyl-, (1R,3S)-rel-, 1H-Naphtho(2,3-C)pyran-5,10-dione, 3,4-dihydro-9-methoxy-1,3-dimethyl-, cis-, 1H-Naphtho(2,3-C)pyran-5,10-dione, 3,4-dihydro-9-methoxy-1,3-dimethyl-, cis-(+/-)-, 1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE, 3,4-DIHYDRO-9-METHOXY-1,3-DIMETHYL-, (1R,3S)-, UNII-9J86WO1VYK, 3,4-Dihydro-1-beta,3-beta-dimethyl-9-methoxy-1H-naphtho(2,3-c)pyran-5,10-dione, UNII-7FTP57M80A, ELEUTHERIN, (+)-, 5-18-03-00554 (Beilstein Handbook Reference), CHEMBL594153, DTXSID40197281, HY-N8248, AKOS040760849, 1H-NAPHTHO(2,3-c)PYRAN-5,10-DIONE, 3,4-DIHYDRO-1-beta,3-beta-DIMETHYL-9-METHOXY-, AC-34300, CS-0141601, Q27106475, (1R,3S)-3,4-DIHYDRO-9-METHOXY-1,3-DIMETHYL-1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE, (1R,3S)-9-METHOXY-1,3-DIMETHYL-1H,3H,4H,5H,10H-NAPHTHO[2,3-C]PYRAN-5,10-DIONE, 1H-NAPHTHO(2,3-C)PYRAN-5,10-DIONE, 3,4-DIHYDRO-9-METHOXY-1.BETA.,3.BETA.-DIMETHYL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COcccccc6C=O)C=CC6=O))C[C@@H]O[C@@H]6C)))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Isochromanequinones |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2COCCC12 |
| Classyfire Subclass | Benzoisochromanequinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-9-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C1C2=C(COCC2)C(=O)c2ccccc21 |
| Inchi Key | IAJIIJBMBCZPSW-DTWKUNHWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eleutherin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)ccC1=O, COC, cOC |
| Compound Name | Eleutherin |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m0/s1 |
| Smiles | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788172360818