Summary

IMPPAT Phytochemical identifier: IMPHY012740

Phytochemical name: Amphibine A

Synonymous chemical names:
amphibine a

External chemical identifiers:
CID:5281581, ChEBI:2680, ZINC:ZINC000004098483

---

Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N(C)C)Cc2c[nH]c3c2cccc3)[C@@H](Oc2ccc(/C=CNC1=O)cc2)C(C)C)C

InChI:
InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/b17-16-/t21-,27-,28-,29-,30-/m0/s1

InChIKey:
ZNUMAFXIQXNMMH-UZFRKIFNSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccc[nH]cc5cccc6)))))))))))))[C@@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C)))))))C

Functional groups:
CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC, c[nH]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C(NC(=O)CCc2c[nH]c3ccccc23)COc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C(NC(O)CCC2CNC3CCCCC23)COC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CCC(CC(C)CCC2CCC3CCCCC32)C(C)CC1

---

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: Ansa peptide alkaloids

NP-Likeness score: 1.762

---

Chemical structure download