Summary

IMPPAT Phytochemical identifier: IMPHY006609

Phytochemical name: Brasiliensic acid

Synonymous chemical names:
brasiliensic acid

External chemical identifiers:
CID:71436711

---

Chemical structure information

SMILES:
CCCC(C1=C(O)C(C(=O)C2=C1OC(C)C(C2=O)C)(CC=C(C)C)CC(C(=C)C)CCC(=C)C)CC(=O)O

InChI:
InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29-27(28(35)21(8)22(9)38-29)31(37)32(30(26)36,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h14,21-24,36H,2,6,10-13,15-17H2,1,3-5,7-9H3,(H,33,34)

InChIKey:
KIJUYUSCTWDZNB-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CO)CC=O)C=C6OCC)CC6=O))C)))))))CC=CC)C))))CCC=C)C))CCC=C)C)))))))))CC=O)O

Functional groups:
C=C(C)C, CC(=O)O, CC1=C(O)CC(=O)C2=C1OCCC2=O, CC=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CC2=C1C(=O)CCO2

Scaffold Graph/Node level:
OC1CCCC2OCCC(O)C12

Scaffold Graph level:
CC1CCCC2CCCC(C)C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.203

---

Chemical structure download