IngredientID 23808

Kingiside

C17H24O11

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23808
Core Entity Id: 29648
Source Entity Count: 1
Preferred Name: Kingiside
Name En
Pubchem Id: 12304884
Smiles Canonical: C1([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)O[C@@]2([H])C([H])([H])[H])[C@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[ H])C1([H])[H]
Molecular Formula: C17H24O11
Molecular Weight: 404.3680
Inchikey: QZCJFXSHMSZCLH-QAPDQXECSA-N
Inchi: InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
Cas Id
Ob Score: 3.1220
Mol Logp: -2.2161
Num H Donors: 4
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.3760
Polar Surface Area: 152.0000
Molecular Volume: 264.0000
Alogp: -2.0000

Names

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

Name

Kingiside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kingiside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Kingiside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kingiside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

kingiside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

女贞子

Role

TCM_name

Source

TCMBank

Preferred

Name

Ligustrum lucidum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-

Role

alias

Source

itcmdb_public

Preferred

Name

1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-

Role

alias

Source

HERB_v2

Preferred

Name

25406-67-1

Role

alias

Source

itcmdb_public

Preferred

Name

25406-67-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1O3DJM

Role

alias

Source

TCMBank

Preferred

Name

AKOS040735201

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040735201

Role

alias

Source

HERB_v2

Preferred

Name

CS-0851568

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0851568

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701104147

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID701104147

Role

alias

Source

HERB_v2

Preferred

Name

G89051

Role

alias

Source

HERB_v2

Preferred

Name

G89051

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11795

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11795

Role

alias

Source

HERB_v2

Preferred

Name

[(4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-yl] acetate

Role

alias

Source

TCMBank

Preferred

Name

kingiside

Role

alias

Source

TCMBank

Preferred

Name

methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

女贞子Ligustrum lucidum1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-25406-67-1AC1O3DJMAKOS040735201CS-0851568DTXSID701104147G89051HY-N11795[(4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-yl] acetatemethyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN032196

Npass

NPC10147

Tcmid

12225

Tcmsp

MOL001776MOL005170

Sym Map

SMIT04139SMIT16188

Tcm Id

230853163

Pub Chem

12304884

Tcmbank

TCMBANKIN043686

Etcm Ingredient

Kingiside

Itcmdb Generated

ITX-INGREDIENT-DC23EB5F2476

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1

Mol Wt

404.3680000000002

Smiles

C1([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)O[C@@]2([H])C([H])([H])[H])[C@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[ H])C1([H])[H]

37 Flag

C Count

Mol Log P

-2.216099999999996

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QZCJFXSHMSZCLH-QAPDQXECSA-N

Ob Score

3.1219863.1219863513.122

Suppress

Tcm Name

女贞子

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/kingiside.mol2

Num Hdonors

Tcm Name En

Ligustrum lucidum

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Num H Donors

Drug Likeness

0.376

Num Hacceptors

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Isomeric Smiles

C[C@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC

Molecule Weight

404.41

Num H Acceptors

Canonical Smiles

CC1C2C(CC(=O)O1)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC

Herb Alias Names

25406-67-1methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-DTXSID701104147HY-N11795AKOS040735201CS-0851568G89051

Molecular Weight

404.170

Molecular Volume

264

Molecular Weight

404

Molecule Formula

C17H24O11

Molecular Formula

C18H28O10

Molecular Formula

C18H28O10

Molecular Formula

C17H24O11

Num Rotatable Bonds

Link Ingredient Id

4139.0

Num Rotatable Bonds

Molecular Polar Surface Area

152

Fda Maximum Daily Dose (Fdamdd)

0.021

Quantitative Estimate Of Drug Likeness（Qed）

0.406