(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol
PubChem CID: 9975115
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| Compound Synonyms | CHEMBL484042 |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFZAOGGSKQRCNS-CYBMUJFWSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.734 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.435 |
| Compound Name | (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0700771384615395 |
| Inchi | InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@@H]4C3)C5=C2C=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryonia Cretica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tylophora Tanakae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all