Summary

IMPPAT Phytochemical identifier: IMPHY013471

Phytochemical name: Roridin E

Synonymous chemical names:
roridin e

External chemical identifiers:
CID:44593339, ChEMBL:CHEMBL509175, ZINC:ZINC000042835783, FDASRS:98826FBF79, SureChEMBL:SCHEMBL258643

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Chemical structure information

SMILES:
C/C/1=C/C(=O)OC[C@]23CCC(=C[C@H]2O[C@H]2[C@]4([C@]3(C)[C@H](OC(=O)/C=CC=C/[C@@H](OCC1)[C@H](O)C)C2)CO4)C

InChI:
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1

InChIKey:
KEEQQEKLEZRLDS-QYDMNQLSSA-N

DeepSMILES:
C/C=C/C=O)OC[C@]CCC=C[C@H]6O[C@H][C@][C@]%10C)[C@H]OC=O)/C=CC=C/[C@@H]OCC%26)))[C@H]O)C)))))))))C5)))CO3)))))))C

Functional groups:
C/C=CC=C/C(=O)OC, CC(C)=CC, CO, COC, COC(=O)/C=C(C)C, C[C@@]1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCOCC=CC=CC(=O)OC2CC3OC4C=CCCC4(CO1)C2C31CO1

Scaffold Graph/Node level:
OC1CCCCOCCCCCC(O)OC2CC3OC4CCCCC4(CO1)C2C31CO1

Scaffold Graph level:
CC1CCCCCCCCCCC(C)CC2CC3CC4CCCCC4(CC1)C2C31CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Trichothecane sesquiterpenoids

NP-Likeness score: 3.165

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Chemical structure download