Summary

IMPPAT Phytochemical identifier: IMPHY002260

Phytochemical name: Leucasdin B

Synonymous chemical names:
leucasdin b

External chemical identifiers:
CID:101412154, ZINC:ZINC000238766568

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Chemical structure information

SMILES:
O=CO[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)[C@H](CC3)OC(=O)C)C)CCC(=O)O2

InChI:
InChI=1S/C20H30O6/c1-12-10-14(24-11-21)17-18(3,4)15(25-13(2)22)6-8-19(17,5)20(12)9-7-16(23)26-20/h11-12,14-15,17H,6-10H2,1-5H3/t12-,14-,15+,17+,19+,20-/m1/s1

InChIKey:
CUTBIBOIOVRFHC-PGYBWPQXSA-N

DeepSMILES:
O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CCC=O)O5

Functional groups:
CC(=O)OC, COC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CCCC3CCCCC32)O1

Scaffold Graph/Node level:
OC1CCC2(CCCC3CCCCC32)O1

Scaffold Graph level:
CC1CCC2(CCCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Nardosinane sesquiterpenoids

NP-Likeness score: 3.206

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Chemical structure download