Summary

IMPPAT Phytochemical identifier: IMPHY014497

Phytochemical name: Bronianone

Synonymous chemical names:
bronianone

External chemical identifiers:
CID:90470517

---

Chemical structure information

SMILES:
C/C(=CCC1CC2(C/C=C(/CCC=C(C)C)C)C(=O)C(CC=C(C)C)C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)/CCC=C(C)C

InChI:
InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)18-20-33-26-43(24-23-31(8)16-12-14-28(3)4)40(48)34(21-17-29(5)6)39(47)37(41(43)49-42(33,9)10)38(46)32-19-22-35(44)36(45)25-32/h13-14,17-19,22-23,25,33-34,44-45H,11-12,15-16,20-21,24,26H2,1-10H3/b30-18+,31-23+

InChIKey:
ZEWZQRHKUNBKJT-DNTSPUNQSA-N

DeepSMILES:
C/C=CCCCCC/C=C/CCC=CC)C)))))C))))C=O)CCC=CC)C))))C=O)C=C6OC%10C)C))))C=O)cccccc6)O))O)))))))))))))))/CCC=CC)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)C2CCCOC2=C1C(=O)c1ccccc1

Scaffold Graph/Node level:
OC1CC(O)C(C(O)C2CCCCC2)C2OCCCC12

Scaffold Graph level:
CC1CC(C)C(C(C)C2CCCCC2)C2CCCCC12

---

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: 1.975

---

Chemical structure download