Summary

IMPPAT Phytochemical identifier: IMPHY002660

Phytochemical name: 11-Hydroxytephrosin

Synonymous chemical names:
11-hydroxytephrosin, 12a-hydroxy-α-toxicarol

External chemical identifiers:
CID:155725, ChEMBL:CHEMBL419669, ZINC:ZINC000014721540, MolPort-006-668-592

---

Chemical structure information

SMILES:
COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C

InChI:
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1

InChIKey:
OFLCPNIRDVOOEZ-WZONZLPQSA-N

DeepSMILES:
COcccOC[C@@H][C@@]c6cc%10OC)))))O)C=O)ccO6)cC=CCOc6cc%10O)))))C)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 2.694

---

Chemical structure download