(14aS)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
PubChem CID: 52939850
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| Compound Synonyms | CHEMBL1958070 |
|---|---|
| Topological Polar Surface Area | 30.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., Q96EB6, Q8IXJ6 |
| Iupac Name | (14aS)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANTGAFQZQJMDNP-HNNXBMFYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.977 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.708 |
| Compound Name | (14aS)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 377.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.578000800000001 |
| Inchi | InChI=1S/C24H27NO3/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Siamensis (Plant) Rel Props:Source_db:npass_chem_all