Summary

IMPPAT Phytochemical identifier: IMPHY001871

Phytochemical name: Andrograpanin

Synonymous chemical names:
3,14-dideoxyandrographolide, 3,14-dideoxyandrographolide (andrograpanin), andrograpanin

External chemical identifiers:
CID:11666871, ChEMBL:CHEMBL518137, ZINC:ZINC000031163472, FDASRS:89M92UDM18

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Chemical structure information

SMILES:
OC[C@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C

InChI:
InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1

InChIKey:
WKKBRRFSRMDTJB-JYBIWHBTSA-N

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

Functional groups:
C=C(C)C, CC1=CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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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: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.687

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Chemical structure download