Isobharangin
PubChem CID: 56659753
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| Compound Synonyms | ISOBHARANGIN, CHEMBL1807755, (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCC(C)CC3C2C1 |
| Np Classifier Class | Abeoabietane diterpenoids |
| Deep Smiles | O=CC[C@]C)C=CO)C=O)C=CC6=CC=C%10C[C@H]%14O))C)C)))))))CC)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCC(O)CC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC=C3CCC(=O)CC3C2=C1 |
| Inchi Key | SJWCDFURBYTOML-ICSRJNTNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isobharangin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC=C2C=C(C)C(=O)C(O)=C2C1, CO |
| Compound Name | Isobharangin |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| 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/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1 |
| Smiles | CC(C)C1=CC2=CC=C3[C@@](C2=C(C1=O)O)(CC(=O)[C@@H](C3(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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