Aeroplysinin I
PubChem CID: 100308
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| Compound Synonyms | Aeroplysinin I, Aeroplysinin 1, 28656-91-9, (+)-Aeroplysinin-1, aeroplysinin, AEROPLYSININ-1, 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile, CHEBI:80925, 55057-73-3, 2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S,6R)-, 2-((1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile, AEROPLYSININ-I (RACEMIC), (+)-Aeroplysinin I, Aeroplysinin I, (+)-, (.+-.)-Aeroplysinin I, Aeroplysinin,aplysina aerophoba, CHEMBL462153, SCHEMBL14267425, DTXSID60951322, GLXC-19142, HSCI1_000046, NSC170364, NSC286160, AKOS030530966, NSC-170364, NSC-286160, HY-19827, DB-214655, 2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, CS-0016895, NS00011754, C17099, F82085, Q27151425, 2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S-trans)-, 2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+)-, (3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile, (1S,6r)-3,5-dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1-acetonitrile, (1S-trans)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1- acetonitrile, 2-((1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dienyl)acetonitrile |
|---|---|
| Topological Polar Surface Area | 73.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C9H9Br2NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGYNLOSBKBOJJD-IUCAKERBSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.126 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.532 |
| Compound Name | Aeroplysinin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.893 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.895 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.98 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1372946 |
| Inchi | InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1 |
| Smiles | COC1=C([C@@H]([C@@](C=C1Br)(CC#N)O)O)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all