IngredientID 753

2,4-dihydroxy-6-methoxy-3-methyl-acetophenone-4-o-beta-d-glucopyranoside

C16H22O9

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 753
Core Entity Id: 4030
Source Entity Count: 1
Preferred Name: 2,4-dihydroxy-6-methoxy-3-methyl-acetophenone-4-o-beta-d-glucopyranoside
Name En
Pubchem Id: 158942
Smiles Canonical: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C)c(O)c1C(C)=O
Molecular Formula: C16H22O9
Molecular Weight: 358.3430
Inchikey: NUZMLNQKLRRREC-SSZWKKLZSA-N
Inchi: InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1
Isomeric Smiles: CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
Cas Id
Ob Score
Mol Logp: -0.9149
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.4760
Polar Surface Area: 145.9100
Molecular Volume: 282.6300
Alogp: -0.3750

Names

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

Name

2,4-Dihydroxy-6-methoxy-3-methyl-acetophenone-4-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2,4-Dihydroxy-6-methoxy-3-methylacetophenone-4-O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2,4-dihydroxy-6-methoxy-3-methyl-acetophenone-4-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2,4-dihydroxy-6-methoxy-3-methyl-acetophenone-4-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

月腺大戟

Role

TCM_name

Source

TCMBank

Preferred

Name

YUE XIAN DA JI

Role

TCM_name2

Source

TCMBank

Preferred

Name

EbracteoIate Euphorbia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2,4-dihydroxy-6-methoxy-3-methylaceto-phenone-4-o-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

4-Acetyl-2,6-dimethoxyphenyl hexopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

4-Acetyl-2,6-dimethoxyphenyl hexopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

86402-41-7

Role

alias

Source

itcmdb_public

Preferred

Name

86402-41-7

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL517838

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL517838

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID401006807

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID401006807

Role

alias

Source

HERB_v2

Preferred

Name

Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Glucoacetosyringone

Role

alias

Source

HERB_v2

Preferred

Name

Glucoacetosyringone

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL8977542

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL8977542

Role

alias

Source

itcmdb_public

Preferred

Name

acetosyringyl-beta-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

acetosyringyl-beta-glucoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2,4-Dihydroxy-6-methoxy-3-methylacetophenone-4-O--beta-D-glucopyranoside月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia2,4-dihydroxy-6-methoxy-3-methylaceto-phenone-4-o-β-d-glucopyranoside4-Acetyl-2,6-dimethoxyphenyl hexopyranoside86402-41-7CHEMBL517838DTXSID401006807Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-GlucoacetosyringoneSCHEMBL8977542acetosyringyl-beta-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004325

Npass

NPC66968

Tcmid

258935988

Pub Chem

158942

Tcmbank

TCMBANKIN048100

Etcm Ingredient

2,4-Dihydroxy-6-methoxy-3-methylacetophenone-4-O--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-898471108F61

Attributes

Merged source attributes and domain-specific metadata.

3.75326

2.23573

2.40535

Bic

0.76489

Cic

0.89058

Phi

6.24675

Sic

0.80822

Log D

-0.378

Sc 0

Sc 1

Sc 2

Alog P

-0.375

Chi 0

18.8864

Chi 1

11.7216

Chi 2

10.6809

In Ch I

InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1

Mol Wt

358.3430000000001

Pmi X

176.979

Energy

32.67

Sc 3 C

Sc 3 P

Smiles

c1(OC([H])([H])[H])c(C(C([H])([H])[H])=O)c(O[H])c(C([H])([H])[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c1[H]

Zagreb

128

Chi 3 C

2.07336

Chi 3 P

9.50524

Chi V 0

14.0403

Chi V 1

7.61109

Chi V 2

5.79688

Kappa 1

21.3018

Kappa 2

8.79224

Kappa 3

4.29585

Mol Log P

-0.9149

Sc 3 Ch

Alog P Mr

83.784

Chi 3 Ch

Dipole X

-0.11692

Dipole Y

-4.68227

Dipole Z

0.32418

Iac Mean

1.49848

In Ch Ikey

NUZMLNQKLRRREC-SSZWKKLZSA-N

Is Chiral

Tcm Name

月腺大戟

Chi V 3 C

0.87329

Chi V 3 P

4.13374

Es Sum D O

11.678

Es Sum T N

E Adj Equ

342.861

E Adj Mag

474.842

Hba Count

Hbd Count

Iac Total

70.4288

Jurs Rasa

0.54079

Jurs Rncg

0.12127

Jurs Rncs

6.18543

Jurs Rpcg

0.14807

Jurs Rpcs

1.43059

Jurs Rpsa

0.4592

Jurs Sasa

519.858

Jurs Tasa

281.137

Jurs Tpsa

238.722

Num Atoms

Num Bonds

Num Rings

Shadow Xy

97.0769

Shadow Xz

49.1246

Shadow Yz

32.4351

Shadow Nu

3.49157

Tcm Name2

YUE XIAN DA JI

V Adj Equ

258.347

V Adj Mag

296.423

Mol2 Path

/TCM_database/2003_3d_all/2423.mol2

Reference

678

Chi V 3 Ch

Dipole Mag

4.69493

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

49.024

Es Sum Ss O

15.846

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.889

Kappa 2 Am

7.85202

Kappa 3 Am

3.73434

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

1.34

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.047

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.406

Es Sum S Ch3

4.073

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-189.933

Jurs Dpsa 3

103.04

Jurs Fnsa 1

0.68267

Jurs Fnsa 2

-2.21527

Jurs Fnsa 3

-0.17129

Jurs Fpsa 1

0.31732

Jurs Fpsa 2

0.41163

Jurs Fpsa 3

0.02692

Jurs Pnsa 1

354.896

Jurs Pnsa 2

-1151.63

Jurs Pnsa 3

-89.0419

Jurs Ppsa 1

164.962

Jurs Ppsa 3

13.9985

Jurs Wnsa 1

184.495

Jurs Wnsa 2

-598.682

Jurs Wnsa 3

-46.2892

Jurs Wpsa 1

85.757

Jurs Wpsa 3

7.27722

Num Pi Bonds

Tcm Name En

EbracteoIate Euphorbia

Admet Psa 2 D

148.168

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.596

Es Sum Ss Nh2

Es Sum Sss Ch

-7.249

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.375

Admet Ext Ppb

-18.8077

Drug Likeness

0.476

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.10207

Shadow Xyfrac

0.66476

Shadow Xzfrac

0.76363

Shadow Yzfrac

0.77551

Strain Energy

26.42

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

358.126

Molecular Sasa

531.721

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.9871

Shadow Ylength

9.74389

Shadow Zlength

4.29235

Admet Bbb Level

Isomeric Smiles

CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC

Molecular Savol

464.303

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.84238

Admet Solubility

-1.247

Canonical Smiles

CC(=O)C1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)CO)O)O)O)OC

Herb Alias Names

86402-41-7GlucoacetosyringoneEthanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-acetosyringyl-beta-glucosideCHEMBL517838SCHEMBL8977542DTXSID4010068074-Acetyl-2,6-dimethoxyphenyl hexopyranoside

Minimized Energy

6.25

Molecular Weight

358.130

Molecular Volume

282.63

Molecular Weight

358.34

Num Macro Chains

Molecular Formula

C16H22O9

Molecular Formula

C16H22O9

Molecular Formula

C16H22O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

239.09

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.411

Admet Ext Hepatotoxic

-2.06017

Admet Unknown Alog P98

Molecular Surface Area

361.36

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

145.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.449

Admet Ext Ppb Applicability#Md

12.9233

Fda Maximum Daily Dose (Fdamdd)

0.006

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.4765

Admet Ext Ppb Applicability#Mdpvalue

0.007266

Molecular Fractional Polar Surface Area

0.403

Admet Ext Hepatotoxic Applicability#Md

11.3362

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.002015

Quantitative Estimate Of Drug Likeness（Qed）

0.422