Summary

IMPPAT Phytochemical identifier: IMPHY004343

Phytochemical name: Plaunol C

Synonymous chemical names:
plaunol c

External chemical identifiers:
CID:5320635, ZINC:ZINC000033833345

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Chemical structure information

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

InChI:
InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2/t12-,14+,15-,16-,19-,20+/m1/s1

InChIKey:
ZAZROHOZFKJEQC-SMNGBEQOSA-N

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

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: 3.501

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Chemical structure download