Nostoginin BN741
PubChem CID: 10462730
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| Compound Synonyms | Nostoginin BN741, (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid, (2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S,3S)-3-amino-2-hydroxyoctanoyl)amino)-3-methylbutanoyl)-methylamino)-3-methylpentanoyl)-methylamino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid, (2S)-2-(((2S)-2-(((2S,3S)-2-(((2S)-2-(((2S,3S)-3-amino-2-hydroxyoctanoyl)amino)-3-methylbutanoyl)-methylamino)-3-methylpentanoyl)-methylamino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid, (2S)-2-(((2S)-2-((2S,3S)-2-((2S)-2-(((2S,3S)-3-amino-1,2-dihydroxyoctylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylpentanamido)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-3-(4-hydroxyphenyl)propanoate, (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid, (2S)-2-{[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S,3S)-3-amino-1,2-dihydroxyoctylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(4-hydroxyphenyl)propanoate, CHEBI:224161, N-(N-(((2S,3S)-3-amino-2-hydroxyoctanoyl)-L-valyl)-N-methyl-L-isoleucyl)-N-methyl-L-tyrosyl-L-tyrosine |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C39H59N5O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMTZMDMYSIVNCR-KOQODJNWSA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -1.851 |
| Rotatable Bond Count | 21.0 |
| Logd | 0.905 |
| Compound Name | Nostoginin BN741 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.431 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 741.431 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 741.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.307094569811324 |
| Inchi | InChI=1S/C39H59N5O9/c1-8-10-11-12-29(40)34(47)36(49)42-32(23(3)4)37(50)44(7)33(24(5)9-2)38(51)43(6)31(22-26-15-19-28(46)20-16-26)35(48)41-30(39(52)53)21-25-13-17-27(45)18-14-25/h13-20,23-24,29-34,45-47H,8-12,21-22,40H2,1-7H3,(H,41,48)(H,42,49)(H,52,53)/t24-,29-,30-,31-,32-,33-,34-/m0/s1 |
| Smiles | CCCCC[C@@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)N |
| Nring | 2.0 |
| 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