Anabaenopeptin H
PubChem CID: 21575383
Connections displayed (default: 10).
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| Compound Synonyms | anabaenopeptin H, Anabaenopeptin H-Itou, (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]-5-(diaminomethylideneamino)pentanoic acid, (2S)-2-((((3S,6S,9S,12S,15R)-3,12-bis((2S)-butan-2-yl)-2,5,11,14-tetrahydroxy-6,9-bis(2-(4-hydroxyphenyl)ethyl)-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl)-C-hydroxycarbonimidoyl)amino)-5-carbamimidamidopentanoate, (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)-5-(diaminomethylideneamino)pentanoic acid, (2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate, CHEMBL502149, CHEBI:200845, DTXSID901333996, BDBM50478893, 232613-44-4 |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| 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]-5-(diaminomethylideneamino)pentanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT5645 |
| Xlogp | 3.4 |
| Molecular Formula | C46H70N10O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUQPCSMHHDRTPK-KUIUNYDASA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.101 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.355 |
| Compound Name | Anabaenopeptin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.528 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.864826654545455 |
| Inchi | InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/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](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O |
| Nring | 3.0 |
| 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