Indigoferabietone
PubChem CID: 504479
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| Compound Synonyms | Indigoferabietone, indigofer-abietone, (6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl) acetate, 12-Methoxy-11,14-dioxoabieta-5,8,12-trien-7-yl acetate, (7-Isopropyl-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9-tetrahydrophenanthren-9-yl) acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | COC=CCC)C))C=O)C=CC6=O))CC)CCCCC6=CC%10OC=O)C))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9-tetrahydrophenanthren-9-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C2=C1CC=C1CCCCC12 |
| Inchi Key | KRHKKRFFQDNBIN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | indigoferabietone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC(C)=O, COC1=C(C)C(=O)C(C)=C(C)C1=O |
| Compound Name | Indigoferabietone |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| 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/C23H30O5/c1-12(2)16-19(25)17-14(28-13(3)24)11-15-22(4,5)9-8-10-23(15,6)18(17)20(26)21(16)27-7/h11-12,14H,8-10H2,1-7H3 |
| Smiles | CC(C)C1=C(C(=O)C2=C(C1=O)C(C=C3C2(CCCC3(C)C)C)OC(=O)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Indigofera Longiracemosa (Plant) Rel Props:Reference:ISBN:9770972795006