Summary

IMPPAT Phytochemical identifier: IMPHY010869

Phytochemical name: Tinophylloloside

Synonymous chemical names:
tinophylloloside

External chemical identifiers:
CID:15694364, ZINC:ZINC000038143875, MolPort-001-741-993

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C(C(=O)OC)[C@]3([C@@H](C2)[C@]2(C)C[C@H](OC(=O)[C@H]2CC3)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H36O11/c1-26-6-4-15-24(33)37-17(13-5-7-35-12-13)10-27(15,2)19(26)9-14(8-16(26)23(32)34-3)36-25-22(31)21(30)20(29)18(11-28)38-25/h5,7-8,12,14-15,17-22,25,28-31H,4,6,9-11H2,1-3H3/t14-,15+,17-,18+,19+,20+,21-,22+,25+,26-,27+/m0/s1

InChIKey:
MQTGQGFLTYWGDL-HMAXOINASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC=O)OC)))[C@][C@@H]C6)[C@]C)C[C@H]OC=O)[C@H]6CC%10)))))cccoc5)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CCC1C=CC(OC3CCCCO3)CC12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C3CC(OC4CCCCO4)CCC3CCC12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1CCC(CC3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.932

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Chemical structure download