Coccuvine
PubChem CID: 3085221
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| Compound Synonyms | Coccuvine, 61445-80-5, (2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol, DTXSID10210390, Erythrinan-15-ol, 1,2,6,7-tetradehydro-3-methoxy-, (3beta)-, (2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo(7a,1-a)isoquinolin-12-ol, DTXCID10132881 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccO)ccc6CC%10 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO2 |
| Scaffold Graph Node Bond Level | C1=CC2=CCN3CCc4ccccc4C23CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOSCYUYFHFXDCA-RDJZCZTQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.253 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.962 |
| Synonyms | coccuvine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, cO |
| Compound Name | Coccuvine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 269.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 269.34 |
| 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 | -2.8314327999999995 |
| Inchi | InChI=1S/C17H19NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,7,10,15,19H,6,8-9,11H2,1H3/t15-,17-/m0/s1 |
| Smiles | CO[C@@H]1C[C@@]23C(=CCN2CCC4=C3C=C(C=C4)O)C=C1 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all