Ancistrocladisine
PubChem CID: 375958
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| Compound Synonyms | Ancistrocladisine, NSC656306, (3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline, NSC-656306, 41787-65-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCCC4CCCCC43)CCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccC[C@@H]C)N=Cc6cc%10ccC)cccc6cccc6OC))))))))OC)))))))OC))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCC2CCNCC2C1 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H29NO4 |
| Scaffold Graph Node Bond Level | C1=NCCc2ccc(-c3cccc4ccccc34)cc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYNWWOJXABDOHD-OAHLLOKOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3461538461538461 |
| Logs | -7.184 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.015 |
| Synonyms | ancistrocladisine |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=NC, cOC |
| Compound Name | Ancistrocladisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 419.5 |
| 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 | -5.750065683870969 |
| Inchi | InChI=1S/C26H29NO4/c1-14-11-20(29-5)24-18(9-8-10-19(24)28-4)22(14)25-21(30-6)13-17-12-15(2)27-16(3)23(17)26(25)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C(=N1)C)OC)C3=C4C=CC=C(C4=C(C=C3C)OC)OC)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 Heyneanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all