Summary

IMPPAT Phytochemical identifier: IMPHY014562

Phytochemical name: 17-O-Acetylechitamine

Synonymous chemical names:
17-o-acetyl-echitamine, 17-o-acetylechitamine

External chemical identifiers:
CID:101589338

---

Chemical structure information

SMILES:
COC(=O)[C@]1(COC(=O)C)[C@H]2CC(C34[C@@]1(CC[N+]4(C/C/2=C/C)C)c1ccccc1N3)O

InChI:
InChI=1S/C24H31N2O5/c1-5-16-13-26(3)11-10-23-17-8-6-7-9-19(17)25-24(23,26)20(28)12-18(16)22(23,21(29)30-4)14-31-15(2)27/h5-9,18,20,25,28H,10-14H2,1-4H3/q+1/b16-5-/t18-,20?,22-,23-,24?,26?/m0/s1

InChIKey:
BDGDVRSRRTXNLI-BFQFSCTLSA-N

DeepSMILES:
COC=O)[C@]COC=O)C))))[C@H]CCC[C@@]6CC[N+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O

Functional groups:
C/C=C(/C)C, CO, COC(C)=O, cNC(C)(C)[N+](C)(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CCCCC14

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.657

---

Chemical structure download