Summary

IMPPAT Phytochemical identifier: IMPHY009133

Phytochemical name: (1S,3R,4R,7S,8S,11S,12R,15R,16S,17R)-7-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-

Synonymous chemical names:
withaperuvin d

External chemical identifiers:
CID:101293639

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@]3([C@]1(C)C(=O)C[C@@H](O2)[C@@H]3O)O)O)(O)C

InChI:
InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,23-,24-,25-,26+,27-,28-/m0/s1

InChIKey:
DMAZCUJZFYKTRY-AURYBRBTSA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@H][C@][C@]6C)C=O)C[C@@H]O7)[C@@H]6O))))))O)))))))))O)))))O)C

Functional groups:
CC(C)=O, CC1=C(C)C(=O)OCC1, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.191

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Chemical structure download