Oscillaginin A
PubChem CID: 46902107
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| Compound Synonyms | oscillaginin A, (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid, (2S)-2-(((2S)-2-(((2S)-2-(((2S,3R)-3-Amino-10-Chloro-2-Hydroxydecanoyl)Amino)-3-Hydroxypropanoyl)-Methylamino)-3-Methylbutanoyl)Amino)-4-(4-Hydroxyphenyl)Butanoic Acid, MLS002320520, CHEMBL3188512, CHEBI:198099, DTXSID201319434, SMR001338805 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9NZ08, Q6P179 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT3904, NPT3903 |
| Xlogp | 0.0 |
| Molecular Formula | C29H47ClN4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYOGCHNVZHLFTR-RYWAYVEBSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -5.067 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.495 |
| Compound Name | Oscillaginin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.308 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 615.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.073055885714287 |
| Inchi | InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1 |
| Smiles | CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](CCCCCCCCl)N)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all