Summary

IMPPAT Phytochemical identifier: IMPHY010819

Phytochemical name: Teupolin II

Synonymous chemical names:
teupolin ii

External chemical identifiers:
CID:14163580, ZINC:ZINC000238779512

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Chemical structure information

SMILES:
OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C

InChI:
InChI=1S/C22H28O7/c1-13-8-18(28-14(2)24)22(11-23)17(4-3-6-20(22)12-27-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,23H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18+,20+,21-,22+/m1/s1

InChIKey:
VBPDFHXDMUNMDH-UYUQIPAXSA-N

DeepSMILES:
OC[C@@][C@@H]OC=O)C)))C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, C[C@@]1(C)CO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC12CCCC1C2CCCC12CO2

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC12CCCC1C2CCCC12CO2

Scaffold Graph level:
CC1CC(C2CCCC2)CC12CCCC1C2CCCC12CC2

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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: 3.406

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Chemical structure download