Aglaroxin A
PubChem CID: 15450360
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| Compound Synonyms | aglaroxin A, (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo(7.6.0.03,7.010,14)pentadeca-1,3(7),8-triene-12-carboxamide, (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide, CHEMBL492606, 176785-75-4 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10S,11R,12R,13S,14R)-10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C29H29NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBEWJSMISIWDQM-NPWWZGLVSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.456 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.053 |
| Compound Name | Aglaroxin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 519.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.189 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 519.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.697836315789476 |
| Inchi | InChI=1S/C29H29NO8/c1-30(2)27(32)21-22(16-8-6-5-7-9-16)29(17-10-12-18(34-3)13-11-17)28(33,26(21)31)23-19(38-29)14-20-24(25(23)35-4)37-15-36-20/h5-14,21-22,26,31,33H,15H2,1-4H3/t21-,22-,26-,28+,29+/m1/s1 |
| Smiles | CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(C4=C(C=C3O2)OCO4)OC)O)C5=CC=C(C=C5)OC)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all