Ancistrocladidine
PubChem CID: 193880
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| Compound Synonyms | Ancistrocladidine, 52659-52-6, 2-[(3s)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol, 2-((3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl)-8-methoxy-3-methylnaphthalen-1-ol, 7,3'-Linked naphthylisoquinoline alkaloid, CHEMBL222436, DTXSID40967087, 7,3'-Linked naphthylisoquinoline alkaloid, 2-(6,8-Dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl)-8-methoxy-3-methylnaphthalen-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccC[C@H]C)N=Cc6cc%10ccC)cccc6O))cOC))ccc6))))))))))OC))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2CC(C3CCC4CCNCC4C3)CCC2C1 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H27NO4 |
| Scaffold Graph Node Bond Level | C1=NCCc2ccc(-c3ccc4ccccc4c3)cc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CESMSNGGFQBVOV-AWEZNQCLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -6.456 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.653 |
| Synonyms | ancistrocladidine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=NC, cO, cOC |
| Compound Name | Ancistrocladidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 405.5 |
| 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 | -5.533929466666667 |
| Inchi | InChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)22(16)24(27)20(13)23-19(29-5)12-17-11-14(2)26-15(3)21(17)25(23)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC |
| Nring | 4.0 |
| 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 Ancistrocladus Attenuatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Ancistrocladus Heyneanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ancistrocladus Likoko (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ancistrocladus Tectorius (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Nilgirianthus Heyneanus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Heyneanus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Strobilanthes Heyneanus (Plant) Rel Props:Reference: