Ancistrotectorine
PubChem CID: 179169
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| Compound Synonyms | Ancistrotectorine, 98985-59-2, CHEMBL463908, CHEBI:31213, DTXSID00243899, C12340, 2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol, 2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol, AC1L44PW, CTK3I7677, 2-((1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-8-methoxy-3-methyl-naphthalen-1-ol, 2-((1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-8-methoxy-3-methylnaphthalen-1-ol, DTXCID80166390, Q27114217 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H31NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHQAJMGEYYHIGV-JKSUJKDBSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.438 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.476 |
| Compound Name | Ancistrotectorine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.992364883870969 |
| Inchi | InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Korupensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all