Ancistrocladine
PubChem CID: 161741
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| Compound Synonyms | Ancistrocladine, Ancistrocladin, 32221-59-3, Hamatine, 5-(4,5-Dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,3-dimethyl-6-isoquinolinol, (+)-Hamatine, (-)-Ancistrocladine, ( )-Hamatine, (1s,3s)-5-(4,5-dimethoxy-2-methyl-1-naphthyl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol, CHEBI:2707, SCHEMBL3132504, DTXSID60930490, (1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol, C09335, Q27105775, 1395-04-6, 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol, 6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4- tetrahydro-8-methoxy-1,3-dimethyl-, (1S,3S,5R)-, 6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,3-dimethyl-, stereoisomer |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccO)ccc6[C@H]C)N[C@H]C6)C))))))ccC)cccc6cccc6OC))))))))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H29NO4 |
| Scaffold Graph Node Bond Level | c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUFOYASAFNKRRE-GJZGRUSLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 4.0 |
| Synonyms | ancistrocladine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | Ancistrocladine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 407.5 |
| 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 | -5.628278266666667 |
| Inchi | InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1 |
| Smiles | C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC |
| 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:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114