Summary

IMPPAT Phytochemical identifier: IMPHY007326

Phytochemical name: Neoandrographolide

Synonymous chemical names:
neoandrographolide

External chemical identifiers:
CID:9848024, ChEMBL:CHEMBL480853, ZINC:ZINC000021992902, FDASRS:XBY0Z806J2, SureChEMBL:SCHEMBL2225354, MolPort-001-741-141

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1

InChIKey:
YGCYRQKJYWQXHG-RDNQFMDVSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@]C)CCC[C@@][C@@H]6CCC=C)[C@H]6CCC=CCOC5=O)))))))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C(C)C, CC1=CCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(COC3CCCCO3)CCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2C(COC3CCCCO3)CCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2C(CCC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.274

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Chemical structure download