IngredientID 15217

Cornuside

C24H30O14

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Herb: 3Ingredient: 1Reference: 2Target: 6Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15217
Core Entity Id: 20080
Source Entity Count: 1
Preferred Name: Cornuside
Name En
Pubchem Id: 11228694
Smiles Canonical: COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C24H30O14
Molecular Weight: 542.4900
Inchikey: SMTKSCGLXONVGL-UPIRYGIPSA-N
Inchi: InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1
Isomeric Smiles: COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 131189-57-6
Ob Score: 2.3726
Mol Logp: -1.0016
Num H Donors: 7
Num H Acceptors: 14
Num Rotatable Bonds: 9
Drug Likeness: 0.1130
Polar Surface Area: 233.0000
Molecular Volume: 316.0000
Alogp: -1.0000

Names

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

Name

Cornuside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cornuside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cornuside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cornuside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cornuside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cornuside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cornuside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cornuside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cornuside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

cornuside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

131189-57-6

Role

alias

Source

itcmdb_public

Preferred

Name

131189-57-6

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS030530330

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030530330

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4872792

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL4872792

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00380868-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00380868-01

Role

alias

Source

HERB_v2

Preferred

Name

comuside

Role

alias

Source

HERB_v2

Preferred

Name

comuside

Role

alias

Source

itcmdb_public

Preferred

Name

cor-nuside

Role

alias

Source

HERB_v2

Preferred

Name

cor-nuside

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Cornuside_Qt131189-57-62H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-AKOS030530330CHEMBL4872792NCGC00380868-01comusidecor-nusidemethyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas

131189-57-6

Herb

HBIN021487HBIN021488

Tcmid

4062

Tcmsp

MOL005546MOL005547

Sym Map

SMIT00607SMIT07291

Tcm Id

5491

Pub Chem

112286941221732001313485196231

Tcmbank

TCMBANKIN012799TCMBANKIN039834

Etcm Ingredient

cornuside

Itcmdb Generated

ITX-INGREDIENT-05E2DF7D14D6

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-1

In Ch I

InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1

Mol Wt

542.4900000000002

Cas Id

131189-57-6

Smiles

COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O

37 Flag

C Count

Mol Log P

-1.0016

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

SMTKSCGLXONVGL-UPIRYGIPSA-N

Ob Score

2.3726025892.3726032.3732.612.6101112.610111139

Suppress

Mol2 Path

/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/山茱萸/structure/cornuside.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.113

Num Hacceptors

Isomeric Smiles

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecule Weight

380.38542.54

Num H Acceptors

Canonical Smiles

COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

131189-57-6comuside2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-cor-nusideCHEMBL4872792methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateAKOS030530330NCGC00380868-012H-Pyran-5-carboxylic acid, 3-ethenyl-2-(ss-D-glucopyranosyloxy)-3,4-dihydro-4-[2-[(3,4,5-trihydroxybenzoyl)oxy]ethyl]-, methyl ester, (2S,3R,4S)-

Molecular Weight

528.150

Molecular Volume

316

Molecular Weight

542.49

Molecule Formula

C24H30O14|C34H50O20

Molecular Formula

C23H28O14

Molecular Formula

C24H30O14

Molecular Formula

C24H30O14

Num Rotatable Bonds

Molecular Polar Surface Area

233

Fda Maximum Daily Dose (Fdamdd)

0.016

Quantitative Estimate Of Drug Likeness（Qed）

0.108