Summary

IMPPAT Phytochemical identifier: IMPHY013173

Phytochemical name: Gravelliferone

Synonymous chemical names:
gravelliferone, gravelliferone methyl ether

External chemical identifiers:
CID:14133589, ChEBI:174840, ZINC:ZINC000015263540, MolPort-005-945-831

---

Chemical structure information

SMILES:
C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)O)(C)C

InChI:
InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3

InChIKey:
HEPYYVMIJBDNIM-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccCC=CC)C))))ccc6oc%10=O)))))O)))))))C)C

Functional groups:
C=CC, CC=C(C)C, c=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.039

---

Chemical structure download