Erythynone
PubChem CID: 14704460
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| Compound Synonyms | Erythynone, 10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one, (+)-2,3,10-Trimethoxy-6'',6''-dimethylpyrano[2'',3'':9,8]rotenone, 10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo(12.8.0.03,12.04,9.015,20)docosa-3,5,9,11,15,17,19-heptaen-13-one, LMPK12060022, 128700-25-4, 5,9,10-Trimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c 6,5-f']dichromen-7-one, 5,9,10-Trimethoxy-3,3-dimethyl-13,13a-dihydro-3H,7aH-pyrano[2,3-c, 6,5-f']dichromen-7-one, 924902-74-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccC=O)CCOc6cc%10OCC)C)C=C6))))))))COcc6ccOC))cc6)OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 |
| Inchi Key | MFTMKRIDUBXOMI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | erythynone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cOC |
| Compound Name | Erythynone |
| Exact Mass | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| 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/C24H24O7/c1-24(2)7-6-12-22-14(9-18(28-5)23(12)31-24)21(25)20-13-8-16(26-3)17(27-4)10-15(13)29-11-19(20)30-22/h6-10,19-20H,11H2,1-5H3 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C4C(O3)COC5=CC(=C(C=C45)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461