Aglaiastatin
PubChem CID: 9871534
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| Compound Synonyms | Aglaiastatin, (2S,10R,11R,18S)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,19-diazapentacyclo(10.7.0.02,10.03,8.014,18)nonadeca-1(12),3(8),4,6-tetraen-13-one, (2S,10R,11R,18S)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6-tetraen-13-one, CHEMBL513658, 176785-78-7 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,10R,11R,18S)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6-tetraen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C31H30N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSVMIKSELPDICN-OTEJJTPWSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -5.213 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.726 |
| Compound Name | Aglaiastatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.21 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.333990261538464 |
| Inchi | InChI=1S/C31H30N2O6/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25-28(32-24-10-7-15-33(24)29(25)34)30(31,35)27-22(38-3)16-21(37-2)17-23(27)39-31/h4-6,8-9,11-14,16-17,24,26,32,35H,7,10,15H2,1-3H3/t24-,26+,30-,31-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N[C@@H]6CCCN6C4=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients