Summary

IMPPAT Phytochemical identifier: IMPHY007310

Phytochemical name: Leucasdin A

Synonymous chemical names:
eucasdin a, leucasdin a

External chemical identifiers:
CID:91516665, ZINC:ZINC000230822230

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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)CC[C@]1(O2)CCO[C@H]1OC(=O)C

InChI:
InChI=1S/C25H38O8/c1-15-13-18(30-14-26)20-22(4,5)19(31-16(2)27)7-8-23(20,6)25(15)10-9-24(33-25)11-12-29-21(24)32-17(3)28/h14-15,18-21H,7-13H2,1-6H3/t15-,18-,19+,20+,21+,23+,24+,25-/m1/s1

InChIKey:
WZISBLRBOQCBRZ-ZFGSYAMDSA-N

DeepSMILES:
O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CC[C@]O5)CCO[C@H]5OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCCC21CCC2(CCOC2)O1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC21CCC2(CCOC2)O1

Scaffold Graph level:
C1CCC2C(C1)CCCC21CCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.736

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Chemical structure download