Summary

IMPPAT Phytochemical identifier: IMPHY006080

Phytochemical name: Ailanthone

Synonymous chemical names:
ailanthione, ailanthone, ailantone, qyassi-moids (ailanthone)

External chemical identifiers:
CID:72965, ChEMBL:CHEMBL161015, ChEBI:2522, ZINC:ZINC000004097776, SureChEMBL:SCHEMBL10734384, MolPort-020-005-966

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI:
InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1

InChIKey:
WBBVXGHSWZIJST-RLQYZCPESA-N

DeepSMILES:
O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14

Scaffold Graph/Node level:
CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14

Scaffold Graph level:
CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 4.005

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Chemical structure download