3-[2-(1,1-Dimethyl-allyl)-6,7-bis-(3-methyl-but-2-enyl)-1H-indol-3-ylmethylene]-6-methyl-piperazine-2,5-dione
PubChem CID: 10321984
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| Compound Synonyms | Cristatin A, Cyclo-alanyl-6,7-disiopentenyl-2-(1\',1\'-dimethylallyl-8-(Z)-ene-tryptophan, (6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione, 3-[2-(1,1-Dimethyl-allyl)-6,7-bis-(3-methyl-but-2-enyl)-1H-indol-3-ylmethylene]-6-methyl-piperazine-2,5-dione, InChI=1/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-13-20(12-10-17(2)3)21(25(22)32-26)14-11-18(4)5/h9-11,13,15-16,19,32H,1,12,14H2,2-8H3,(H,30,34)(H,31,33)/b24-16 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CC2CCC3CCCCC32)C1 |
| Np Classifier Class | Indole diketopiperazine alkaloids (L-Trp, L-Ala) |
| Deep Smiles | C=CCc[nH]ccc5/C=CNC=O)CNC6=O)))C)))))))cccc6CC=CC)C)))))CC=CC)C)))))))))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(CC2CNC3CCCCC23)N1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H37N3O2 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(=Cc2c[nH]c3ccccc23)N1 |
| Inchi Key | RERRWNNFPWXUTC-JLPGSUDCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cristatin a |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC=C(C)C, c/C=C1NC(=O)CNC1=O, c[nH]c |
| Compound Name | 3-[2-(1,1-Dimethyl-allyl)-6,7-bis-(3-methyl-but-2-enyl)-1H-indol-3-ylmethylene]-6-methyl-piperazine-2,5-dione |
| Exact Mass | 459.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.289 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 459.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-13-20(12-10-17(2)3)21(25(22)32-26)14-11-18(4)5/h9-11,13,15-16,19,32H,1,12,14H2,2-8H3,(H,30,34)(H,31,33)/b24-16- |
| Smiles | CC1C(=O)N/C(=C\C2=C(NC3=C2C=CC(=C3CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lepidagathis Cristata (Plant) Rel Props:Reference:ISBN:9770972795006