(14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol
PubChem CID: 11843703
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| Compound Synonyms | CHEMBL522386, BDBM50478889 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q99814 |
| Iupac Name | (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKXLHPYVIGADHN-YKSBVNFPSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.324 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.428 |
| Compound Name | (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 393.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 393.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 393.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.965135979310345 |
| Inchi | InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C([C@H]([C@H]4CCCCN4C3)O)C5=CC(=C(C=C52)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Macrophylla (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Nivea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Boehmeria Platanifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boehmeria Rugulosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boehmeria Siamensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boehmeria Tricuspis (Plant) Rel Props:Reference: