Summary

IMPPAT Phytochemical identifier: IMPHY001520

Phytochemical name: Mogoltadone

Synonymous chemical names:
mogoltadone

External chemical identifiers:
CID:14865891, ChEMBL:CHEMBL177662, ZINC:ZINC000028104709, SureChEMBL:SCHEMBL17085827

---

Chemical structure information

SMILES:
C=C1CC[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C

InChI:
InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20-,24+/m1/s1

InChIKey:
PJXNPYBRJFKRPB-FPGHNAPASA-N

DeepSMILES:
C=CCC[C@H][C@@][C@@H]6COcccccc6)oc=O)cc6))))))))))))C)CCC=O)C6C)C

Functional groups:
C=C(C)C, CC(C)=O, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)CCC2C1COc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
CC1CCC2CC(O)CCC2C1COC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC1CCC2CCC(CCC3C(C)CCC4CC(C)CCC43)CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.123

---

Chemical structure download