Summary

IMPPAT Phytochemical identifier: IMPHY004452

Phytochemical name: Shikonofuran B

Synonymous chemical names:
shikonofuran b

External chemical identifiers:
CID:5321287

---

Chemical structure information

SMILES:
CCC(C(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C

InChI:
InChI=1S/C21H26O5/c1-5-14(4)21(24)26-19(9-6-13(2)3)15-10-20(25-12-15)17-11-16(22)7-8-18(17)23/h6-8,10-12,14,19,22-23H,5,9H2,1-4H3

InChIKey:
PEZOMNLHRUVLDV-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)OCccocc5)cccO)ccc6O)))))))))))CC=CC)C)))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccco2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP-Likeness score: 2.011

---

Chemical structure download