(1R,8R,9S)-3,6-dihydroxy-15-methyl-9-(3-methylbut-2-enyl)tetracyclo[6.5.3.01,9.02,7]hexadeca-2,4,6,11,15-pentaene-10,13-dione
PubChem CID: 9928360
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| 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 | CC1CCC(C)C23CCCC(C4CCCCC42)C13 |
| Deep Smiles | CC=CC[C@@]C=O)C=CC=O)[C@@]6CC=C[C@@H]%10cc7cO)ccc6O)))))))))C)))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Fluorenes |
| Scaffold Graph Node Level | OC1CCC(O)C23CCCC(C4CCCCC42)C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8R,9S)-3,6-dihydroxy-15-methyl-9-(3-methylbut-2-enyl)tetracyclo[6.5.3.01,9.02,7]hexadeca-2,4,6,11,15-pentaene-10,13-dione |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H22O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C23CC=CC(c4ccccc42)C13 |
| Inchi Key | PDQBHONFOHDGLI-KHIBUBOWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | microphyllone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, O=C1C=CC(=O)CC1, cO |
| Compound Name | (1R,8R,9S)-3,6-dihydroxy-15-methyl-9-(3-methylbut-2-enyl)tetracyclo[6.5.3.01,9.02,7]hexadeca-2,4,6,11,15-pentaene-10,13-dione |
| Exact Mass | 350.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O4/c1-12(2)8-9-21-14-10-13(3)11-22(21,18(26)7-6-17(21)25)20-16(24)5-4-15(23)19(14)20/h4-8,10,14,23-24H,9,11H2,1-3H3/t14-,21-,22-/m1/s1 |
| Smiles | CC1=C[C@@H]2C3=C(C=CC(=C3[C@]4(C1)[C@]2(C(=O)C=CC4=O)CC=C(C)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Sylvatica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ehretia Microphylla (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042114