Isocalycopterone
PubChem CID: 44282929
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| Compound Synonyms | isocalycopterone, CHEMBL284830, 156368-83-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCC4CC(C5CCCCC5)CCC4C3CC23CC(C2CCCCC2)CCC13 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins), Flavanones |
| Deep Smiles | CO[C@H]C[C@@H]Occ6cO[C@@][C@@]c5cc9OC)))OC))))OC))C=CC=O)C6=CC[C@@H]O%10)cccccc6)))))))))))OC)))OC))))))))))cccccc6 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CCC2C3CCC4OC(C5CCCCC5)CCC4C3OC23OC(C2CCCCC2)CCC13 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,7R,13S,20R)-5,10,11,13,14,15-hexamethoxy-7,20-diphenyl-2,8,21-trioxapentacyclo[11.8.0.01,17.03,12.04,9]henicosa-3,9,11,14,17-pentaen-16-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H36O10 |
| Scaffold Graph Node Bond Level | O=C1C=CC2c3ccc4c(c3OC23OC(c2ccccc2)CC=C13)CCC(c1ccccc1)O4 |
| Inchi Key | AOIFTQSYQCTSIR-COISEEMESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isocalycopterone |
| Esol Class | Poorly soluble |
| Functional Groups | COC, cOC, cO[C@@]12CC(OC)=C(OC)C(=O)C1=CCCO2 |
| Compound Name | Isocalycopterone |
| Exact Mass | 628.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 628.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H36O10/c1-38-25-19-24(21-15-11-8-12-16-21)44-30-26(25)29-27(31(39-2)33(30)41-4)35(43-6)34(42-5)32(40-3)28(37)22-17-18-23(45-36(22,35)46-29)20-13-9-7-10-14-20/h7-17,23-25H,18-19H2,1-6H3/t23-,24-,25+,35+,36-/m1/s1 |
| Smiles | CO[C@H]1C[C@@H](OC2=C(C(=C3C(=C12)O[C@@]45[C@]3(C(=C(C(=O)C4=CC[C@@H](O5)C6=CC=CC=C6)OC)OC)OC)OC)OC)C7=CC=CC=C7 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Getonia Floribunda (Plant) Rel Props:Reference:ISBN:9788185042145