Summary

IMPPAT Phytochemical identifier: IMPHY009647

Phytochemical name: 12a-Hydroxydalpanol

Synonymous chemical names:
12a-hydroxydalpanol

External chemical identifiers:
CID:134875, ChEMBL:CHEMBL515078, ZINC:ZINC000005824063, MolPort-021-804-790

---

Chemical structure information

SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C

InChI:
InChI=1S/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1

InChIKey:
NSFCLBVWJYYZMR-DNVFCKCGSA-N

DeepSMILES:
COcccccc6OC))))OC[C@@H][C@@]6O)C=O)ccO6)cC[C@@H]Oc5cc9))))CO)C)C

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

---

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: 2.398

---

Chemical structure download