Ancistrobrevine A
PubChem CID: 443776
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| Compound Synonyms | Ancistrobrevine A, C12342, (1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline, (1R,3S)-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline, AC1L9F63, CHEBI:31212, Q27114215 |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C27H33NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMARDQMILVWQBL-DLBZAZTESA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -6.139 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.799 |
| Compound Name | Ancistrobrevine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 435.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.202996800000002 |
| Inchi | InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2[C@H](N1C)C)OC)C3=C4C=C(C=C(C4=C(C=C3)OC)OC)C)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