Summary

IMPPAT Phytochemical identifier: IMPHY000816

Phytochemical name: Isobutyrylshikonin

Synonymous chemical names:
isobutylshikonin, isobutyrylshikonin

External chemical identifiers:
CID:479500, ChEMBL:CHEMBL9416, ChEBI:81070, ZINC:ZINC000001702730, SureChEMBL:SCHEMBL3298557, MolPort-046-936-569

---

Chemical structure information

SMILES:
CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C

InChI:
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1

InChIKey:
BVRYLTBIGIAADD-MRXNPFEDSA-N

DeepSMILES:
CC=CC[C@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)CC)C)))))))C

Functional groups:
CC(=O)OC, CC1=CC(=O)ccC1=O, CC=C(C)C, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.092

---

Chemical structure download