Summary

IMPPAT Phytochemical identifier: IMPHY013635

Phytochemical name: Acerotin

Synonymous chemical names:
acerotin

External chemical identifiers:
CID:101967127

---

Chemical structure information

SMILES:
CCC(/C=C/C=C/C(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)C(=O)O)C

InChI:
InChI=1S/C41H62O7/c1-11-25(2)14-12-13-15-32(44)48-33-34(47-26(3)42)41(35(45)46)23-22-39(9)27(28(41)24-36(33,4)5)16-17-30-38(8)20-19-31(43)37(6,7)29(38)18-21-40(30,39)10/h12-16,25,28-31,33-34,43H,11,17-24H2,1-10H3,(H,45,46)/b14-12+,15-13+/t25?,28-,29-,30+,31-,33-,34-,38-,39+,40+,41-/m0/s1

InChIKey:
ALAHCCNBNLEPFO-FYUBKEQJSA-N

DeepSMILES:
CCC/C=C/C=C/C=O)O[C@H][C@H]OC=O)C)))[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C))))C=O)O)))))))))))C

Functional groups:
C/C=C/C=C/C(=O)OC, CC(=O)O, CC(=O)OC, CC=C(C)C, CO

---

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: 3.129

---

Chemical structure download