anabaenopeptin G
PubChem CID: 21575382
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| Compound Synonyms | anabaenopeptin G, CHEMBL452077, BDBM50478894, (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P15085 |
| Iupac Name | (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT5645 |
| Xlogp | 5.8 |
| Molecular Formula | C49H67N7O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXYYQLNMRLHXGK-KORPHNGVSA-N |
| Fcsp3 | 0.4897959183673469 |
| Logs | -3.814 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.515 |
| Compound Name | anabaenopeptin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 929.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 929.49 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 930.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.461906570149255 |
| Inchi | InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)/t29-,30-,37+,38-,39-,40-,41-,42-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)[C@@H](C)CC)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O |
| Nring | 4.0 |
| 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