Summary

IMPPAT Phytochemical identifier: IMPHY001005

Phytochemical name: Lappaol A

Synonymous chemical names:
lappaol a

External chemical identifiers:
CID:46173976, ChEBI:81273, ZINC:ZINC000056874733, FDASRS:YU544603T7

---

Chemical structure information

SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1

InChIKey:
PYLYQTVVQXPBIJ-OUZJQUPYSA-N

DeepSMILES:
COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O))))))))))))ccc6O[C@@H][C@H]5CO)))cccccc6)OC)))O

Functional groups:
CO, COC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.73

---

Chemical structure download