Summary

IMPPAT Phytochemical identifier: IMPHY006856

Phytochemical name: Methyl arjunolate

Synonymous chemical names:
methyl arjunolate

External chemical identifiers:
CID:21594188, ZINC:ZINC000070455545

---

Chemical structure information

SMILES:
COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@@]1(C)CO)O)O)(C)C

InChI:
InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1

InChIKey:
PQQIABJSQBQEFM-USOYLUNWSA-N

DeepSMILES:
COC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)C[C@H][C@@H][C@@]6C)CO)))O))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: 3.222

---

Chemical structure download