Ancistrocline
PubChem CID: 158203
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| Compound Synonyms | Ancistrocline, 82189-88-6, 6-Isoquinolinol, 5-(4,5-dimethoxy-2-methyl-1-naphthalenyl)-1,2,3,4-tetrahydro-8-methoxy-1,2,3-trimethyl-, stereoisomer, DTXSID101002537, NSC656308, NSC-656308, 5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-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 | C1CCC2C(C1)CCCC2C1CCCC2CCCCC21 |
| Deep Smiles | COcccO)ccc6CC)NC)CC6)C))))))ccC)cccc6cccc6OC))))))))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCCC2CNCCC21 |
| Classyfire Subclass | Naphthylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H31NO4 |
| Scaffold Graph Node Bond Level | c1cc2c(c(-c3cccc4ccccc34)c1)CCNC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJKKAJMAHBJDCM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.78 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.833 |
| Synonyms | ancistrocline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Ancistrocline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 421.5 |
| 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 | -5.992364883870968 |
| Inchi | InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3 |
| Smiles | CC1CC2=C(C(=CC(=C2C(N1C)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)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 Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ancistrocladus Tectorius (Plant) Rel Props:Reference:ISBN:9788172362089