Prostephabyssine
PubChem CID: 21593990
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| Compound Synonyms | prostephabyssine, CHEMBL1096482, (1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5,12-tetraene-3,11-diol, (1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diol, BDBM50316552, 36871-88-2 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P41143, P35372, P41145 |
| Iupac Name | (1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT271 |
| Xlogp | 0.9 |
| Molecular Formula | C19H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MLEYOIRGICHLGN-PZGXJPJSSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.965 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.67 |
| Compound Name | Prostephabyssine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 345.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5877490000000005 |
| Inchi | InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4(C(=CC3)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all