Summary

IMPPAT Phytochemical identifier: IMPHY007531

Phytochemical name: Benzoyllineolone

Synonymous chemical names:
banzoyllineolone, benzoyllineolone

External chemical identifiers:
CID:9982084, ZINC:ZINC000255261845

---

Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@H]2C(=O)C)C)O)C1)C

InChI:
InChI=1S/C28H36O6/c1-17(29)21-11-14-28(33)26(21,3)23(34-24(31)18-7-5-4-6-8-18)16-22-25(2)12-10-20(30)15-19(25)9-13-27(22,28)32/h4-9,20-23,30,32-33H,10-16H2,1-3H3/t20-,21-,22+,23+,25-,26-,27-,28+/m0/s1

InChIKey:
QYGCNWGDTWSRCZ-XYCCFREGSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@][C@@H]6C[C@@H]OC=O)cccccc6))))))))[C@][C@]6O)CC[C@H]5C=O)C))))))C)))))O))))C6))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C3CCCCC3=CCC2C2CCCC12)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C3CCCCC3CCC2C2CCCC12)C1CCCCC1

---

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: 2.663

---

Chemical structure download