tylophoridicine C
PubChem CID: 44443382
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| Compound Synonyms | tylophoridicine C, CHEMBL249029, BDBM50213938 |
|---|---|
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05412 |
| Iupac Name | (13aS,14S)-3,7-dimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-10-ium-6,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYCJLNMNKCNMOB-FQCMXHLOSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.514 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.063 |
| Compound Name | tylophoridicine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 381.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 381.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1879536 |
| Inchi | InChI=1S/C22H23NO5/c1-27-12-5-6-13-14(8-12)15-9-19(24)20(28-2)10-16(15)17-11-23(26)7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+,23?/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C[N+]4(CCC[C@H]4[C@H]3O)[O-])C5=CC(=C(C=C52)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all