Summary

IMPPAT Phytochemical identifier: IMPHY011366

Phytochemical name: Heraclenol

Synonymous chemical names:
heraclenol, komalin

External chemical identifiers:
CID:73253, ChEMBL:CHEMBL1173444, ZINC:ZINC000001568212, FDASRS:9WSY53477L, MolPort-016-638-332

---

Chemical structure information

SMILES:
O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1

InChI:
InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1

InChIKey:
FOINLJRVEBYARJ-LLVKDONJSA-N

DeepSMILES:
O=ccccco6)cOC[C@H]CO)C)C))O))))ccc6)cco5

Functional groups:
CO, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.685

---

Chemical structure download