Summary

IMPPAT Phytochemical identifier: IMPHY014423

Phytochemical name: Methyl echinocystate

Synonymous chemical names:
methyl echinocystate

External chemical identifiers:
CID:44584184, ChEMBL:CHEMBL516145, ZINC:ZINC000040848707

---

Chemical structure information

SMILES:
COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C

InChI:
InChI=1S/C31H50O4/c1-26(2)15-16-31(25(34)35-8)20(17-26)19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-29(22,6)30(19,7)18-24(31)33/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28+,29-,30-,31-/m1/s1

InChIKey:
ZSRIUUWYDGCPHU-HPXKIVQKSA-N

DeepSMILES:
COC=O)[C@]CCCC[C@@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C

Functional groups:
CC=C(C)C, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.235

---

Chemical structure download