Summary

IMPPAT Phytochemical identifier: IMPHY005701

Phytochemical name: (4aS)-5,6,8-trihydroxy-7-[(2R)-2-hydroxypropyl]-1,2,4a-trimethyl-4H-phenanthrene-3,9-dione

Synonymous chemical names:
16(r)-plectrinon-a

External chemical identifiers:
CID:21768210, ZINC:ZINC000014659967

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Chemical structure information

SMILES:
C[C@H](Cc1c(O)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CC(=O)C(=C1C)C)O

InChI:
InChI=1S/C20H22O6/c1-8(21)5-11-17(24)15-13(22)6-12-9(2)10(3)14(23)7-20(12,4)16(15)19(26)18(11)25/h6,8,21,24-26H,5,7H2,1-4H3/t8-,20+/m1/s1

InChIKey:
RHZKGSAKRGMZTK-SQFXPLBJSA-N

DeepSMILES:
C[C@H]CccO)cO)ccc6O))C=O)C=C[C@]6C)CC=O)C=C6C))C))))))))))))))O

Functional groups:
CO, cC(=O)C=C1CCC(=O)C(C)=C1C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC(=O)c3ccccc3C2C1

Scaffold Graph/Node level:
OC1CCC2CC(O)C3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CC(C)C3CCCCC3C2C1

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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: Abeoabietane diterpenoids

NP-Likeness score: 2.349

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Chemical structure download