Summary

IMPPAT Phytochemical identifier: IMPHY005407

Phytochemical name: Acetyl aleuritolic acid

Synonymous chemical names:
3-acetoxyolean-14(15)-ene-28-oic acid (acetyl aleuritolic acid), acetyl aleuritolic acid, acetylaleuritolic acid

External chemical identifiers:
CID:161616, ChEMBL:CHEMBL439422, ChEBI:70418, ZINC:ZINC000029042310

---

Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C

InChI:
InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1

InChIKey:
UROPGAQBZGIPQC-VUHMTIHWSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))C)))))C)))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

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: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.906

---

Chemical structure download