Summary

IMPPAT Phytochemical identifier: IMPHY010771

Phytochemical name: Plectrinon B

Synonymous chemical names:
plectrinon b

Chemical structure information

SMILES:
C=CCc1c(O)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CC(=O)C(=C1C)C

InChI:
InChI=1S/C20H20O5/c1-5-6-11-17(23)15-13(21)7-12-9(2)10(3)14(22)8-20(12,4)16(15)19(25)18(11)24/h5,7,23-25H,1,6,8H2,2-4H3/t20-/m0/s1

InChIKey:
HNCCCXNPDZSUOK-FQEVSTJZSA-N

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

Functional groups:
C=CC, 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: 2.359

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Chemical structure download