IngredientID 19892

Gardenoside

C17H24O11

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Herb: 9Ingredient: 1Target: 4Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19892
Core Entity Id: 25290
Source Entity Count: 1
Preferred Name: Gardenoside
Name En
Pubchem Id: 100058
Smiles Canonical: COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C17H24O11
Molecular Weight: 404.3680
Inchikey: XJMPAUZQVRGFRE-UHFFFAOYSA-N
Inchi: InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1
Isomeric Smiles: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 24512-62-7
Ob Score: 10.5520
Mol Logp: -3.2583
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.2000
Polar Surface Area: 175.0000
Molecular Volume
Alogp

Names

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

Name

Gardenoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

GARDENOSIDE

Role

preferred

Source

TCMBank

Preferred

Yes

Name

GARDENOSIDE_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gardenoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gardenoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gardenoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gardenoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gardenoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gardenoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gardenoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

24512-62-7

Role

alias

Source

itcmdb_public

Preferred

Name

24512-62-7

Role

alias

Source

HERB_v2

Preferred

Name

24512-62-7

Role

alias

Source

TCMBank

Preferred

Name

C09779

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5277

Role

alias

Source

TCMBank

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-

Role

alias

Source

HERB_v2

Preferred

Name

Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Gardenoside

Role

alias

Source

TCMBank

Preferred

Name

INE79XNR2C

Role

alias

Source

HERB_v2

Preferred

Name

INE79XNR2C

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 325664

Role

alias

Source

HERB_v2

Preferred

Name

NSC-325664

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-INE79XNR2C

Role

alias

Source

HERB_v2

Preferred

Name

UNII-INE79XNR2C

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,4aR,7R,7aR)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Gardenoside_Qt24512-62-7C09779CHEBI:5277Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-INE79XNR2CNSC 325664NSC-325664UNII-INE79XNR2Cmethyl (1R,4aR,7R,7aR)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

24512-62-7

Herb

HBIN027370HBIN027371

Npass

NPC114788

Tcmid

8230

Tcmsp

MOL004554MOL004555

Sym Map

SMIT06454SMIT06455SMIT15509

Pub Chem

10005814615834215559471247210953316424420288144242353297356

Tcmbank

TCMBANKIN027075TCMBANKIN036414

Etcm Ingredient

Gardenoside

Itcmdb Generated

ITX-INGREDIENT-09CF05514825

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1

Mol Wt

404.3680000000001

Cas Id

24512-62-7

Smiles

COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O

Mol Log P

-3.258299999999996

Version

v1,v2

In Ch Ikey

XJMPAUZQVRGFRE-AYDWLWLASA-N

Ob Score

10.55210.5521267710.55212752.76952.76913852.76913801

Suppress

Num Hdonors

Drug Likeness

0.2

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecule Weight

242.3404.46

Canonical Smiles

COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

24512-62-7UNII-INE79XNR2CINE79XNR2CNSC 325664NSC-325664methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylateCyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,7,7A-TETRAHYDRO-7-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7S,7AS)-Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-

Molecular Weight

404.130

Molecular Weight

404.37

Molecule Formula

C17H24O11

Molecular Formula

C17H24O11

Molecular Formula

C17H24O11

Molecular Formula

C17H24O11

Num Rotatable Bonds

Link Ingredient Id

6454.0

Fda Maximum Daily Dose (Fdamdd)

0.042

Quantitative Estimate Of Drug Likeness（Qed）

0.200