Ancistrotanzanine C
PubChem CID: 11350305
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| Compound Synonyms | Ancistrotanzanine C, 692755-31-0, (1R,3S)-7-(1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol, 6-Isoquinolinol, 1,2,3,4-tetrahydro-7-(1-hydroxy-8-methoxy-3-methyl-2-naphthalenyl)-8-methoxy-1,2,3-trimethyl-, (1R,3S,7R)-, CHEMBL465753, DTXSID40988994, 7-(1-Hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-8-methoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,3S)-7-(1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C25H29NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKOYLRKCEGOLOJ-LSDHHAIUSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.55 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.489 |
| Compound Name | Ancistrotanzanine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7762286666666665 |
| Inchi | InChI=1S/C25H29NO4/c1-13-10-16-8-7-9-19(29-5)22(16)24(28)20(13)23-18(27)12-17-11-14(2)26(4)15(3)21(17)25(23)30-6/h7-10,12,14-15,27-28H,11H2,1-6H3/t14-,15+/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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Heyneanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all