Summary

IMPPAT Phytochemical identifier: IMPHY001506

Phytochemical name: Tinosponone

Synonymous chemical names:
tinosponone, tinosporon

External chemical identifiers:
CID:15215479, ZINC:ZINC000238749341

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Chemical structure information

SMILES:
O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2C(=O)C=C[C@H]1O)C)C)c1cocc1

InChI:
InChI=1S/C19H22O5/c1-18-7-5-12-17(22)24-14(11-6-8-23-10-11)9-19(12,2)16(18)13(20)3-4-15(18)21/h3-4,6,8,10,12,14-16,21H,5,7,9H2,1-2H3/t12-,14-,15+,16+,18-,19+/m0/s1

InChIKey:
RKUPDDZLTBYXDN-RSDLCGCGSA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@H]6CC[C@@][C@H]6C=O)C=C[C@H]6O))))))C)))))C)))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CCC1CC=CC(=O)C12

Scaffold Graph/Node level:
OC1CCCC2CCC3C(O)OC(C4CCOC4)CC3C12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1CCCC(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

ClassyFire Subclass: Naphthopyranones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 3.263

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Chemical structure download