Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016633

Phytochemical name: Tinosporaside

Synonymous chemical names:
tinosporaside

External chemical identifiers:
CID:CID_14194109, ZINC:ZINC000255288010

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C=CC(=O)[C@@H]3[C@@]2(C)CC[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H32O10/c1-24-7-5-13-22(31)33-15(12-6-8-32-11-12)9-25(13,2)21(24)14(27)3-4-17(24)35-23-20(30)19(29)18(28)16(10-26)34-23/h3-4,6,8,11,13,15-21,23,26,28-30H,5,7,9-10H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21+,23-,24-,25+/m0/s1

InChIKey:
ZXHPKYMQXNHREV-LZLOTQJESA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]C=CC=O)[C@@H][C@@]6C)CC[C@@H][C@@]6C)C[C@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CCC1C(OC3CCCCO3)C=CC(=O)C12

Scaffold Graph/Node level:
OC1CCC(OC2CCCCO2)C2CCC3C(O)OC(C4CCOC4)CC3C12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1C(CC3CCCCC3)CCC(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: Triterpenoids, Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids, Limonoids

NP-Likeness score: 3.015

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Chemical structure download