Millettone
PubChem CID: 442810
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| Compound Synonyms | Millettone, 50376-38-0, (1S,14S)-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one, CHEBI:6937, SCHEMBL4742959, DTXSID80198434, LMPK12060020, FM65467, Q27107367 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2CCC3CC4CCCC4CC3C21 |
| Np Classifier Class | Isoflavanones, Rotenoids |
| Deep Smiles | O=Ccccccc6O[C@H][C@@H]%10cccOCOc5cc9OC%13)))))))))))))))C=CCO6)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2COC3CC4OCOC4CC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14S)-7,7-dimethyl-2,8,18,20,24-pentaoxahexacyclo[12.11.0.03,12.04,9.015,23.017,21]pentacosa-3(12),4(9),5,10,15,17(21),22-heptaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H18O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4cc5c(cc4C12)OCO5)C=CCO3 |
| Inchi Key | TXNSUHKZCOMFPN-MOPGFXCFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | millettone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cC=CC, cOC |
| Compound Name | Millettone |
| Exact Mass | 378.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.4 |
| 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/C22H18O6/c1-22(2)6-5-11-14(28-22)4-3-12-20(23)19-13-7-16-17(26-10-25-16)8-15(13)24-9-18(19)27-21(11)12/h3-8,18-19H,9-10H2,1-2H3/t18-,19+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@H]4C3=O)OCO6)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