CID 390665
PubChem CID: 390665
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| Compound Synonyms | Isopinnatal, CHEMBL1991661, NSC688277, NSC-688277, NCI60_031869, (1S,16R,18S)-6-Hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C23CC4CCC(C2)C4CC13 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=C[C@@]C)CCC[C@@]C5C=C[C@]9O6)C=O)ccC6=O))cccc6))O))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C23CC4CCC(O2)C4CC13 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,16R,18S)-6-hydroxy-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3(8),4,6,10-tetraene-18-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=C1C2=CC3C4CCC3OC2(C4)C(=O)c2ccccc21 |
| Inchi Key | NMLFNFAGOHGLMD-GVFSZWDCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isopinnatal |
| Esol Class | Soluble |
| Functional Groups | CC=O, COC, cC(=O)C(C)=CC, cC(C)=O, cO |
| Compound Name | CID 390665 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O5/c1-18(9-21)13-5-6-19(2)14(13)8-15-16(23)12-7-10(22)3-4-11(12)17(24)20(15,18)25-19/h3-4,7-9,13-14,22H,5-6H2,1-2H3/t13?,14?,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCC3C1C=C4C(=O)C5=C(C=CC(=C5)O)C(=O)[C@@]4([C@@]3(C)C=O)O2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
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