Summary

IMPPAT Phytochemical identifier: IMPHY000543

Phytochemical name: Ecliptalbine

Synonymous chemical names:
ecliptalbine {(20 r)-20 pyridyl-cholesta-5-ene-3 beta,23 diol, (20 r)-4 beta-hydroxyverazine}

External chemical identifiers:
CID:10692897, ChEMBL:CHEMBL457812, ZINC:ZINC000039181117

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](c2ncc(cc2O)C)C)C)C1)C

InChI:
InChI=1S/C27H39NO2/c1-16-13-24(30)25(28-15-16)17(2)21-7-8-22-20-6-5-18-14-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,13,15,17,19-23,29-30H,6-12,14H2,1-4H3/t17-,19+,20+,21-,22+,23+,26+,27-/m1/s1

InChIKey:
RODDEOSIMRCKKR-QWMOJLDXSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]cncccc6O)))C)))))C))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CO, cO, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3C(Cc4ccccn4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1

Scaffold Graph level:
C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Steroids, Pseudoalkaloids

NP Classifier Class: Cholestane steroids, Steroidal alkaloids

NP-Likeness score: 2.273

---

Chemical structure download