Summary

IMPPAT Phytochemical identifier: IMPHY005792

Phytochemical name: Javanicin D

Synonymous chemical names:
javanicin d

External chemical identifiers:
CID:196798, ZINC:ZINC000255197392

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Chemical structure information

SMILES:
CO[C@H]1O[C@@H]2C[C@H]3CC[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@](C)(O)[C@@H]([C@H]3OC(=O)c1ccc2c(c1)OCO2)OC(=O)C)C)C)OC(=O)C

InChI:
InChI=1S/C32H40O12/c1-15(33)41-20-10-8-18-12-23-31(4)22(13-24(38-6)43-23)32(5,37)28(42-16(2)34)25(26(31)30(18,3)27(20)35)44-29(36)17-7-9-19-21(11-17)40-14-39-19/h7,9,11,18,20,22-26,28,37H,8,10,12-14H2,1-6H3/t18-,20+,22-,23-,24+,25+,26-,28-,30+,31-,32+/m1/s1

InChIKey:
AXKONZQQIZYBRP-UFYCQJCNSA-N

DeepSMILES:
CO[C@H]O[C@@H]C[C@H]CC[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@]C)O)[C@@H][C@H]6OC=O)cccccc6)OCO5)))))))))))OC=O)C))))))C)))C)))OC=O)C

Functional groups:
CC(=O)OC, CC(C)=O, CO, CO[C@H](C)OC, c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CCOC3CC4CCCC(=O)C4C1C23)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1CCCC2CC3OCCC4CCC(OC(O)C5CCC6OCOC6C5)C(C12)C43

Scaffold Graph level:
CC(CC1CCC2CCCC3CC4CCCC(C)C4C1C23)C1CCC2CCCC2C1

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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: 2.183

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Chemical structure download