Summary

IMPPAT Phytochemical identifier: IMPHY005211

Phytochemical name: 1-(4-Methoxy-9H-pyrido[3,4-b]indol-1-yl)ethane-1,2-diol

Synonymous chemical names:
1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline, 1-(1',2'-dihydroxyethyl)-4-methoxy-beta-carboline (ii)

External chemical identifiers:
CID:21680077, ChEMBL:CHEMBL3400673

---

Chemical structure information

SMILES:
OCC(c1ncc(c2c1[nH]c1c2cccc1)OC)O

InChI:
InChI=1S/C14H14N2O3/c1-19-11-6-15-13(10(18)7-17)14-12(11)8-4-2-3-5-9(8)16-14/h2-6,10,16-18H,7H2,1H3

InChIKey:
QPLPZWZBBAMMRR-UHFFFAOYSA-N

DeepSMILES:
OCCcncccc6[nH]cc5cccc6)))))))))OC))))))O

Functional groups:
CO, cOC, c[nH]c, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.875

---

Chemical structure download