Elliptone
PubChem CID: 160477
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| Compound Synonyms | Elliptone, 478-10-4, Derride, UNII-20WIT13R59, (6aS,12aS)-12,12a-Dihydro-8,9-dimethoxy-(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 20WIT13R59, ELLIPTONE [MI], DTXSID70197279, (-)-12,12a-Dihydro-8,9-dimethoxy-(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 12,12a-dihydro-8,9-dimethoxy-, (6aS,12aS)-, (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 12,12a-dihydro-8,9-dimethoxy-, (6aS-cis)-, (6aS,12aS)-8,9-dimethoxy-12,12a-dihydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one, (1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one, (6AS,12AS)-12,12A-DIHYDRO-8,9-DIMETHOXY(1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6(6AH)-ONE, (1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one, CHEMBL451210, DTXCID30119770, Q27253490 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccccc6OC))))OC[C@@H][C@H]6C=O)ccO6)cccoc5cc9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13S)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3occc3c2OC2COc3ccccc3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPSZGBRARBOMHQ-MSOLQXFVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -5.285 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.31 |
| Synonyms | elliptone |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cOC, coc |
| Compound Name | Elliptone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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 |
| Esol | -4.335443476923078 |
| Inchi | InChI=1S/C20H16O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-18H,9H2,1-2H3/t17-,18+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| Nring | 5.0 |
| 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 Crotalaria Burhia (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Medicaginea (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tephrosia Falciformis (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Tephrosia Villosa (Plant) Rel Props:Reference:ISBN:9788172363178