Summary

IMPPAT Phytochemical identifier: IMPHY013001

Phytochemical name: Cristatin A

Synonymous chemical names:
cristatin a

External chemical identifiers:
CID:10321984

---

Chemical structure information

SMILES:
C=CC(c1[nH]c2c(c1/C=C/1NC(=O)C(NC1=O)C)ccc(c2CC=C(C)C)CC=C(C)C)(C)C

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-

InChIKey:
RERRWNNFPWXUTC-JLPGSUDCSA-N

DeepSMILES:
C=CCc[nH]ccc5/C=CNC=O)CNC6=O)))C)))))))cccc6CC=CC)C)))))CC=CC)C)))))))))))C)C

Functional groups:
C=CC, CC=C(C)C, c/C=C1NC(=O)CNC1=O, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C(=Cc2c[nH]c3ccccc23)N1

Scaffold Graph/Node level:
OC1CNC(O)C(CC2CNC3CCCCC23)N1

Scaffold Graph level:
CC1CCC(C)C(CC2CCC3CCCCC32)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Indole diketopiperazine alkaloids (L-Trp, L-Ala)

NP-Likeness score: 1.889

---

Chemical structure download