Nostophycin
PubChem CID: 10724374
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| Compound Synonyms | Nostophycin, 3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2R)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide, Nostophycin A, 3-((3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-((2R)-butan-2-yl)-21-hydroxy-22-((2R)-2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo(23.3.0.09,13)octacosan-18-yl)propanamide, 3-((3R,6S,9S,18R,21S,22R,25S)-6-Benzyl-3-((2S)-butan-2-yl)-5,8,17,20,21,24-hexahydroxy-22-((2R)-2-hydroxy-5-phenylpentyl)-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo(23.3.0.0,)octacosa-4,7,16,19,23-pentaen-18-yl)propanimidate, 3-((9R,12S,13R,15aS,21R,24S,26aS)-24-benzyl-21-((R)-sec-butyl)-12-hydroxy-13-((R)-2-hydroxy-5-phenylpentyl)-5,8,11,15,20,23,26-heptaoxotetracosahydro-1H,5H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16,19)heptaazacyclodocosin-9-yl)propanamide, 3-((9R,12S,13R,15aS,21R,24S,26aS)-24-benzyl-21-((R)-sec-butyl)-12-hydroxy-13-((R)-2-hydroxy-5-phenylpentyl)-5,8,11,15,20,23,26-heptaoxotetracosahydro-1H,5H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16,19]heptaazacyclodocosin-9-yl)propanamide, 3-[(3R,6S,9S,18R,21S,22R,25S)-6-Benzyl-3-[(2S)-butan-2-yl]-5,8,17,20,21,24-hexahydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,14-dioxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0,]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidate, CHEBI:224456, DTXSID401334763, 207450-98-4 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3R,6S,9S,18R,21S,22R,25S)-6-benzyl-3-[(2R)-butan-2-yl]-21-hydroxy-22-[(2R)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C46H64N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQSINWJOXDSXPH-XHECVERBSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.807 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.482 |
| Compound Name | Nostophycin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.475 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 889.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.014346799999998 |
| Inchi | InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31-,32-,33-,34+,35+,36+,39-,40+/m1/s1 |
| Smiles | CC[C@@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)C[C@@H](CCCC5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients