Ochotensine
PubChem CID: 442332
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| Compound Synonyms | Ochotensine, 4959-88-0, (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol, Oprea1_172884, CHEBI:7718, DTXSID10964285, C09597, Q27107568, 7'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC12CCCC1CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O)))CCN[C@]6CccC5=C))cccc6OCO5)))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | CC1C2CCC3OCOC3C2CC12NCCC1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO4 |
| Scaffold Graph Node Bond Level | C=C1c2ccc3c(c2CC12NCCc1ccccc12)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDAWGFZRYVVBAS-NRFANRHFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.983 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.991 |
| Synonyms | ochotensine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=C)C, cO, cOC |
| Compound Name | Ochotensine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.291330861538462 |
| Inchi | InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Govaniana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ochotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Solida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Vaginans (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all