Summary

IMPPAT Phytochemical identifier: IMPHY000920

Phytochemical name: Plaunol B

Synonymous chemical names:
plaunol b

External chemical identifiers:
CID:442074, ChEBI:8265

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Chemical structure information

SMILES:
OC[C@]12[C@@H]3OC(=O)C1=CCC[C@@H]2[C@]1(C(=C)C3)C[C@H](OC1=O)c1cocc1

InChI:
InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1

InChIKey:
GQRWYOWPTLFVDK-AFJOWOCMSA-N

DeepSMILES:
OC[C@][C@@H]OC=O)C5=CCC[C@@H]9[C@]C=C)C%11))C[C@H]OC5=O)))ccocc5

Functional groups:
C=C(C)C, CC=C1CCOC1=O, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2OC(=O)C3=CCCC(C32)C12CC(c1ccoc1)OC2=O

Scaffold Graph/Node level:
CC1CC2OC(O)C3CCCC(C23)C12CC(C1CCOC1)OC2O

Scaffold Graph level:
CC1CC2CC(C)C3(CC(C4CCCC4)CC3C)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.492

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Chemical structure download