(+/-)-Karachine
PubChem CID: 630739
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| Compound Synonyms | (.+/-.)-Karachine, CFSSZVBJSHOACV-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4C2C2(C1)C1CC4CCCC4CC1CCC32 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccccc6OC)))CCCC6CN6CCcc6ccOCOc5c9))))))))))))CC=O)C6)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | OC1CC2CC3C4CCCCC4C2C2(C1)C1CC4OCOC4CC1CCN32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 23,24-dimethoxy-18-methyl-8,10-dioxa-2-azaheptacyclo[16.7.1.02,14.05,13.07,11.014,19.020,25]hexacosa-5,7(11),12,20(25),21,23-hexaen-16-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H27NO5 |
| Scaffold Graph Node Bond Level | O=C1CC2CC3c4ccccc4C2C2(C1)c1cc4c(cc1CCN32)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFSSZVBJSHOACV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.156 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.21 |
| Synonyms | karachine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CN(C)C, c1cOCO1, cOC |
| Compound Name | (+/-)-Karachine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 433.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 433.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.563224800000001 |
| Inchi | InChI=1S/C26H27NO5/c1-25-10-15(28)11-26-17-9-21-20(31-13-32-21)8-14(17)6-7-27(26)18(12-25)22-16(24(25)26)4-5-19(29-2)23(22)30-3/h4-5,8-9,18,24H,6-7,10-13H2,1-3H3 |
| Smiles | CC12CC3C4=C(C1C5(N3CCC6=CC7=C(C=C65)OCO7)CC(=O)C2)C=CC(=C4OC)OC |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Meconopsis Wallichii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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