Summary

IMPPAT Phytochemical identifier: IMPHY003566

Phytochemical name: Formocortal

Synonymous chemical names:
formocortal, kutkisterol

External chemical identifiers:
CID:289085, ChEMBL:CHEMBL1989587, ChEBI:135834, ZINC:ZINC000004216336, FDASRS:8E21R0Z4M5, SureChEMBL:SCHEMBL4353

---

Chemical structure information

SMILES:
ClCCOC1=CC2=C(C=O)C[C@@H]3[C@]([C@]2(CC1)C)(F)[C@@H](O)C[C@]1([C@H]3C[C@@H]2[C@]1(OC(O2)(C)C)C(=O)COC(=O)C)C

InChI:
InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1

InChIKey:
QNXUUBBKHBYRFW-QWAPGEGQSA-N

DeepSMILES:
ClCCOC=CC=CC=O))C[C@@H][C@][C@]6CC%10))C))F)[C@@H]O)C[C@][C@H]6C[C@@H][C@]5OCO5)C)C)))C=O)COC=O)C)))))))))C

Functional groups:
CC(C)=O, CC1(C)OCCO1, CCl, CF, CO, COC(C)=CC(C)=C(C)C=O, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3C(CCC4C3CC3OCOC34)C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CC1OCOC12

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 1.647

---

Chemical structure download