cyclo[Ala-Pro-Phe-Trp-Gly-Gly-Pro]
PubChem CID: 102082877
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C)C(CC2CCC3CCCCC32)CC(C)C(CC2CCCCC2)CC(C)C2CCCC2C(C)CCC(C)C2CCCC2C(C)CC1 |
| Np Classifier Class | Cyclic peptides |
| Deep Smiles | O=CCNC=O)[C@@H]NC=O)[C@H]Ccccccc6)))))))NC=O)[C@H]NC=O)[C@@H]NC=O)[C@H]NC=O)CN%21)))CCC5)))))))C)))CCC5))))))))))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(CC2CNC3CCCCC23)NC(O)C(CC2CCCCC2)NC(O)C2CCCN2C(O)CNC(O)C2CCCN2C(O)CN1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,18S,21S,24S)-21-benzyl-18-(1H-indol-3-ylmethyl)-3-methyl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H44N8O7 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)CNC(=O)C2CCCN2C(=O)CN1 |
| Inchi Key | QRRCCRJORDBZGC-NELKFLMZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | citrusin ii |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C(C)=O, CNC(C)=O, c[nH]c |
| Compound Name | cyclo[Ala-Pro-Phe-Trp-Gly-Gly-Pro] |
| Exact Mass | 712.333 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.333 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 712.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H,41,50)(H,42,49)(H,43,51)/t22-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N1)CC4=CNC5=CC=CC=C54)CC6=CC=CC=C6 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Oligopeptides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145