IngredientID 14744

Cis-tiliroside

C30H26O13

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Herb: 6Ingredient: 1Target: 1Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14744
Core Entity Id: 19553
Source Entity Count: 1
Preferred Name: Cis-tiliroside
Name En
Pubchem Id: 10175330
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Molecular Formula: C30H26O13
Molecular Weight: 594.5250
Inchikey: DVGGLGXQSFURLP-PYFXTMFGSA-N
Inchi: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Cas Id
Ob Score: 1.9384
Mol Logp: 1.7254
Num H Donors: 7
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.1200
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Cis-Tiliroside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tribuloside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cis-Tiliroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cis-tiliroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cis-tiliroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tribuloside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tribuloside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tribuloside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

cis-tiliroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(Z)-((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate

Role

alias

Source

HERB_v2

Preferred

Name

163956-16-9

Role

alias

Source

HERB_v2

Preferred

Name

163956-16-9

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

20316-62-5

Role

alias

Source

TCMBank

Preferred

Name

22153-44-2

Role

alias

Source

HERB_v2

Preferred

Name

22153-44-2

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-.beta.-D-glucopyranosyl]oxy]-

Role

alias

Source

TCMBank

Preferred

Name

AIDS-003029

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL499705

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL499705

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50436355

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50436355

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-(6''-O-cis-coumaryl)glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-O-(6''-O-cis-coumaryl)glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-(6-O-trans-p-coumaroyl)-.beta.-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

LMPK12111791

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000169

Role

alias

Source

TCMBank

Preferred

Name

NCGC00163634-01

Role

alias

Source

TCMBank

Preferred

Name

Potengriffioside A

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL23598

Role

alias

Source

TCMBank

Preferred

Name

Tiliroside

Role

alias

Source

TCMBank

Preferred

Name

Tribuloside

Role

alias

Source

itcmdb_public

Preferred

Name

Tribuloside

Role

alias

Source

TCMBank

Preferred

Name

Tribuloside

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

cis-tiliroside

Role

alias

Source

TCMBank

Preferred

Name

tiliroside-7-0-p-D-glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Tribuloside((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester(Z)-((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate163956-16-92-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one20316-62-522153-44-24H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-.beta.-D-glucopyranosyl]oxy]-AIDS-003029CHEMBL499705DTXSID50436355Kaempferol-3-O-(6''-O-cis-coumaryl)glucosideKaempferol-3-O-(6-O-trans-p-coumaroyl)-.beta.-glucopyranosideLMPK12111791MEGxp0_000169NCGC00163634-01Potengriffioside ASCHEMBL23598Tiliroside[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoatetiliroside-7-0-p-D-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020956HBIN046424HBIN046904

Npass

NPC85751

Tcmid

3209635893

Sym Map

SMIT23014SMIT27267

Pub Chem

10175330

Tcmbank

TCMBANKIN030203TCMBANKIN058199

Etcm Ingredient

Tribulosidecis-tiliroside

Itcmdb Generated

ITX-INGREDIENT-59D102CAF660ITX-INGREDIENT-5BBACA20D5C2ITX-INGREDIENT-B656B544E789ITX-INGREDIENT-DA1FF81FF227ITX-INGREDIENT-DA5013BE54B7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1

Mol Wt

594.5250000000005

Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)Oc1(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(OC3=C(c4c([H])c([H])c(O[H])c([H])c4[H])Oc(c([H])c(O[H])c([H])c5O[H])c5C3=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([ H])c1[H]

Mol Log P

1.725400000000002

Version

In Ch Ikey

DVGGLGXQSFURLP-PYFXTMFGSA-N

Ob Score

1.938376

Suppress

Tcm Name

刺蒺藜

Tcm Name2

CI JI LI

Mol2 Path

/TCM_database/2003_3d_all/8500.mol2

Reference

Num Hdonors

Tcm Name En

Puncturevine Caltrap

Drug Likeness

0.12

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1/C=C\C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O

Herb Alias Names

163956-16-9TribulosideKaempferol-3-O-(6''-O-cis-coumaryl)glucosideCHEMBL499705[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate22153-44-2(Z)-((2R,3S,4S,5R,6S)-6-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3-(4-hydroxyphenyl)acrylate((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoateDTXSID50436355

Molecular Weight

594.140

Molecular Weight

594.5 g/mol

Molecular Formula

C30H26O13

Molecular Formula

C30H26O13

Molecular Formula

C30H26O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0430.072

Quantitative Estimate Of Drug Likeness（Qed）

0.1200.125