Heritonin
PubChem CID: 130118
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| Compound Synonyms | Heritonin, 123914-48-7, (3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one, C09936, CHEBI:5676, DTXSID10154144, Q27106858, Naphtho(2,1-b)furan-2(3aH)-one, 4,5-dihydro-7-methoxy-1,5,8-trimethyl-, (3aS-trans)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COccc[C@H]C)C[C@H]C=CC)C=O)O5)))c6cc%10C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3CCCCC32)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,5R)-7-methoxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2c3ccccc3CCC2O1 |
| Inchi Key | CEVWVTGBJBHAMO-CLAHSXSESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | heritonin |
| Esol Class | Soluble |
| Functional Groups | cC1=C(C)C(=O)OC1, cOC |
| Compound Name | Heritonin |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| 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/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C(=C(C(=O)O2)C)C3=C1C=C(C(=C3)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Heritiera Fomes (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Heritiera Littoralis (Plant) Rel Props:Reference:ISBN:9788172362300