Summary

IMPPAT Phytochemical identifier: IMPHY000697

Phytochemical name: [(2R,3R)-2-[8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,6-trihydroxy-3-oxo-8bH-cyclopenta[b][1]benzofuran-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-t

Synonymous chemical names:
oolongtheanin

External chemical identifiers:
CID:100936097

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)C1=CC(=O)C2(C1c1c(cc(c(c1O2)O)O)C1Oc2cc(O)cc(c2CC1OC(=O)c1cc(O)c(c(c1)O)O)O)O

InChI:
InChI=1S/C43H32O21/c44-15-5-21(46)17-10-30(62-41(57)13-1-23(48)35(54)24(49)2-13)38(60-28(17)7-15)19-9-27(52)37(56)40-33(19)34-20(12-32(53)43(34,59)64-40)39-31(11-18-22(47)6-16(45)8-29(18)61-39)63-42(58)14-3-25(50)36(55)26(51)4-14/h1-9,12,30-31,34,38-39,44-52,54-56,59H,10-11H2/t30?,31-,34?,38?,39-,43?/m1/s1

InChIKey:
YYUUNHNAFZSUQJ-IGYZVPSASA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))C=CC=O)CC5cccccc6O9))O))O)))COcccO)ccc6CC%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O

Functional groups:
cC(=O)OC, cO, cOC, cOC1(O)CC(C)=CC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccccc2OC1C1=CC(=O)C2Oc3cccc(C4Oc5ccccc5CC4OC(=O)c4ccccc4)c3C12)c1ccccc1

Scaffold Graph/Node level:
OC1CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C2C1OC1CCCC(C3OC4CCCCC4CC3OC(O)C3CCCCC3)C12

Scaffold Graph level:
CC(CC1CC2CCCCC2CC1C1CCCC2CC3C(C)CC(C4CC5CCCCC5CC4CC(C)C4CCCCC4)C3C21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.214

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Chemical structure download