IngredientID 6026

4-hydroxy-3,5-dimethoxyacetophenone

C10H12O4

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 6Ingredient: 1Target: 5Links: 11

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6026
Core Entity Id: 9881
Source Entity Count: 1
Preferred Name: 4-hydroxy-3,5-dimethoxyacetophenone
Name En
Pubchem Id: 17198
Smiles Canonical: CC(=O)C1=CC(=C(C(=C1)OC)O)OC
Molecular Formula: C10H12O4
Molecular Weight: 196.2020
Inchikey: OJOBTAOGJIWAGB-UHFFFAOYSA-N
Inchi: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Isomeric Smiles: CC(=O)C1=CC(=C(C(=C1)OC)O)OC
Cas Id: 2478-38-8
Ob Score
Mol Logp: 1.6120
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.7460
Polar Surface Area: 55.7600
Molecular Volume: 163.2600
Alogp: 1.2950

Names

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

Name

4-Hydroxy-3,5-Dimethoxyacetophenone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-hydroxy-3,5-dimethoxyacetophenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-hydroxy-3,5-dimethoxyacetophenone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-hydroxy-3,5-dimethoxyacetophenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-(3,5-dimethoxy-4-oxidanyl-phenyl)ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone

Role

alias

Source

itcmdb_public

Preferred

Name

1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone

Role

alias

Source

HERB_v2

Preferred

Name

1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

Role

alias

Source

TCMBank

Preferred

Name

1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

Role

alias

Source

HERB_v2

Preferred

Name

1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

Role

alias

Source

TCMBank

Preferred

Name

1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

1-acetyl-4-hydroxy-3,5-dimethoxybenzene

Role

alias

Source

TCMBank

Preferred

Name

2478-38-8

Role

alias

Source

itcmdb_public

Preferred

Name

2478-38-8

Role

alias

Source

HERB_v2

Preferred

Name

2478-38-8

Role

alias

Source

TCMBank

Preferred

Name

3', 5'-dimethoxy-4'-hydroxyacetophenone

Role

alias

Source

TCMBank

Preferred

Name

3',5'-Dimethoxy-4'-hydroxyacetophenone

Role

alias

Source

itcmdb_public

Preferred

Name

3',5'-Dimethoxy-4'-hydroxyacetophenone

Role

alias

Source

HERB_v2

Preferred

Name

3',5'-Dimethoxy-4'-hydroxyacetophenone, 97%

Role

alias

Source

TCMBank

Preferred

Name

4 inverted exclamation marka-Hydroxy-3 inverted exclamation marka,5 inverted exclamation marka-dimethoxyacetophenone

Role

alias

Source

TCMBank

Preferred

Name

4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE

Role

alias

Source

HERB_v2

Preferred

Name

4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE

Role

alias

Source

TCMBank

Preferred

Name

4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE

Role

alias

Source

itcmdb_public

Preferred

Name

4'-Hydroxy-3',5'-dimethoxyacetophenone, 97%

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroksy-3',5'-dwumetoksyacetofenon

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroksy-3',5'-dwumetoksyacetofenon [Polish]

Role

alias

Source

TCMBank

Preferred

Name

4-acetyl-2,6-dimethoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

4-acetylsyringol

Role

alias

Source

TCMBank

Preferred

Name

478D388

Role

alias

Source

TCMBank

Preferred

Name

866P45Y84S

Role

alias

Source

TCMBank

Preferred

Name

A1-00327

Role

alias

Source

TCMBank

Preferred

Name

A5075

Role

alias

Source

TCMBank

Preferred

Name

A817490

Role

alias

Source

TCMBank

Preferred

Name

AB0014955

Role

alias

Source

TCMBank

Preferred

Name

AB1004202

Role

alias

Source

TCMBank

Preferred

Name

AC1L29IZ

Role

alias

Source

TCMBank

Preferred

Name

AC1Q47JK

Role

alias

Source

TCMBank

Preferred

Name

AC1Q47JL

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5DJC

Role

alias

Source

TCMBank

Preferred

Name

ACMC-209gen

Role

alias

Source

TCMBank

Preferred

Name

AJ-13905

Role

alias

Source

TCMBank

Preferred

Name

AK-49603

Role

alias

Source

TCMBank

Preferred

Name

AKOS005258861

Role

alias

Source

TCMBank

Preferred

Name

AN-50981

Role

alias

Source

TCMBank

Preferred

Name

ANW-25533

Role

alias

Source

TCMBank

Preferred

Name

Acetophenone, 3,5-dimethoxy-4-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

Acetophenone, 4'-hydroxy-3',5'-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Acetophenone, 4'-hydroxy-3',5'-dimethoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Acetosyringenin

Role

alias

Source

HERB_v2

Preferred

Name

Acetosyringenin

Role

alias

Source

TCMBank

Preferred

Name

Acetosyringenin

Role

alias

Source

itcmdb_public

Preferred

Name

Acetosyringon

Role

alias

Source

HERB_v2

Preferred

Name

Acetosyringon

Role

alias

Source

TCMBank

Preferred

Name

Acetosyringon

Role

alias

Source

itcmdb_public

Preferred

Name

Acetosyringone

Role

alias

Source

HERB_v2

Preferred

Name

Acetosyringone

Role

alias

Source

TCMBank

Preferred

Name

Acetosyringone

Role

alias

Source

itcmdb_public

Preferred

Name

BG01511402

Role

alias

Source

TCMBank

Preferred

Name

BRD-K66643401-001-02-4

Role

alias

Source

TCMBank

Preferred

Name

BRN 1966119

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002850

Role

alias

Source

TCMBank

Preferred

Name

C10664

Role

alias

Source

TCMBank

Preferred

Name

CCG-39967

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 7286

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:2404

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL224146

Role

alias

Source

TCMBank

Preferred

Name

CJ-01556

Role

alias

Source

TCMBank

Preferred

Name

CTK3J6796

Role

alias

Source

TCMBank

Preferred

Name

D2666

Role

alias

Source

TCMBank

Preferred

Name

DB-022069

Role

alias

Source

TCMBank

Preferred

Name

DTXSID2062454

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_007051

Role

alias

Source

TCMBank

Preferred

Name

EINECS 219-610-5

Role

alias

Source

TCMBank

Preferred

Name

Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

FT-0634308

Role

alias

Source

TCMBank

Preferred

Name

I01-8777

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H

Role

alias

Source

TCMBank

Preferred

Name

Jsp004937

Role

alias

Source

TCMBank

Preferred

Name

K-6581

Role

alias

Source

TCMBank

Preferred

Name

KB-28748

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001995

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002450

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005018

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007586

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002070

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002389

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002457

Role

alias

Source

TCMBank

Preferred

Name

KS-00000ZW1

Role

alias

Source

TCMBank

Preferred

Name

KSC496O9N

Role

alias

Source

TCMBank

Preferred

Name

L910

Role

alias

Source

TCMBank

Preferred

Name

LS-13513

Role

alias

Source

TCMBank

Preferred

Name

MCULE-7881518363

Role

alias

Source

TCMBank

Preferred

Name

MFCD00008748

Role

alias

Source

TCMBank

Preferred

Name

MLS002207209

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-759-184

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095819-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095819-02

Role

alias

Source

TCMBank

Preferred

Name

OJOBTAOGJIWAGB-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 4-acetyl-2,6-dimethoxy

Role

alias

Source

TCMBank

Preferred

Name

RTR-011399

Role

alias

Source

TCMBank

Preferred

Name

SBB071453

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15511

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066948.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000112388

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000418

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM300610

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002436

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002436-1

Role

alias

Source

TCMBank

Preferred

Name

ST093688

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000955

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000429

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001115

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001953

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000695

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001915

Role

alias

Source

TCMBank

Preferred

Name

TR-011399

Role

alias

Source

TCMBank

Preferred

Name

UNII-866P45Y84S

Role

alias

Source

TCMBank

Preferred

Name

W-107282

Role

alias

Source

TCMBank

Preferred

Name

Z2418193700

Role

alias

Source

TCMBank

Preferred

Name

ZB006467

Role

alias

Source

TCMBank

Preferred

Name

ZINC156899

Role

alias

Source

TCMBank

Preferred

Name

bmse000576

Role

alias

Source

TCMBank

Preferred

Name

bmse010032

Role

alias

Source

TCMBank

Preferred

Name

1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

白茅根;花椒

Role

TCM_name

Source

TCMBank

Preferred

Name

Zanthoxylum bungeanum

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI MAO GEN;Pricklyash peel

Role

TCM_name_en

Source

TCMBank

Preferred

Name

7.止血药(25-26);17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal;interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

烟草;菸草

Role

TCM_name

Source

TCMBank

Preferred

Name

YAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Tobacco

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-(3,5-dimethoxy-4-oxidanyl-phenyl)ethanone1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one1-acetyl-4-hydroxy-3,5-dimethoxybenzene2478-38-83', 5'-dimethoxy-4'-hydroxyacetophenone3',5'-Dimethoxy-4'-hydroxyacetophenone3',5'-Dimethoxy-4'-hydroxyacetophenone, 97%4 inverted exclamation marka-Hydroxy-3 inverted exclamation marka,5 inverted exclamation marka-dimethoxyacetophenone4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONE4'-Hydroxy-3',5'-dimethoxyacetophenone, 97%4-Hydroksy-3',5'-dwumetoksyacetofenon4-Hydroksy-3',5'-dwumetoksyacetofenon [Polish]4-acetyl-2,6-dimethoxyphenol4-acetylsyringol478D388866P45Y84SA1-00327A5075A817490AB0014955AB1004202AC1L29IZAC1Q47JKAC1Q47JLAC1Q5DJCACMC-209genAJ-13905AK-49603AKOS005258861AN-50981ANW-25533Acetophenone, 3,5-dimethoxy-4-hydroxy-Acetophenone, 4'-hydroxy-3',5'-dimethoxy-Acetophenone, 4'-hydroxy-3',5'-dimethoxy- (8CI)AcetosyringeninAcetosyringonAcetosyringoneBG01511402BRD-K66643401-001-02-4BRN 1966119BSPBio_002850C10664CCG-39967CCRIS 7286CHEBI:2404CHEMBL224146CJ-01556CTK3J6796D2666DB-022069DTXSID2062454DivK1c_007051EINECS 219-610-5Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)- (9CI)FT-0634308I01-8777InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3HJsp004937K-6581KB-28748KBio1_001995KBio2_002450KBio2_005018KBio2_007586KBio3_002070KBioGR_002389KBioSS_002457KS-00000ZW1KSC496O9NL910LS-13513MCULE-7881518363MFCD00008748MLS002207209MolPort-001-759-184NCGC00095819-01NCGC00095819-02OJOBTAOGJIWAGB-UHFFFAOYSA-NPhenol, 4-acetyl-2,6-dimethoxyRTR-011399SBB071453SCHEMBL15511SDCCGMLS-0066948.P001SMR000112388SPBio_000418SPECTRUM300610SR-05000002436SR-05000002436-1ST093688SpecPlus_000955Spectrum2_000429Spectrum3_001115Spectrum4_001953Spectrum5_000695Spectrum_001915TR-011399UNII-866P45Y84SW-107282Z2418193700ZB006467ZINC156899bmse000576bmse0100321-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone白茅根;花椒Zanthoxylum bungeanumBAI MAO GEN;Pricklyash peel7.止血药(25-26);17.温里药(11-13)hemostatic medicinal;interior-warming medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal烟草;菸草YAN CAOCommon Tobacco

Cross References

Trusted external identifiers retained for this final record.

Cas

2478-38-8

Herb

HBIN010464HBIN014427

Npass

NPC208760

Tcmid

11624781

Sym Map

SMIT02288SMIT22147

Tcm Id

7832

Pub Chem

17198

Tcmbank

TCMBANKIN058929TCMBANKIN050607TCMBANKIN050961

Etcm Ingredient

1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone

Itcmdb Generated

ITX-INGREDIENT-77D5DE34569AITX-INGREDIENT-CF2AB7752DDBITX-INGREDIENT-106DE8A4084AITX-INGREDIENT-5650713279DF

Attributes

Merged source attributes and domain-specific metadata.

3.09306

3.164

3.36474

Bic

0.74175

Cic

0.71428

Phi

3.35017

Sic

0.81239

Log D

1.247

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.295

Chi 0

10.7152

Chi 1

6.59575

Chi 2

5.67127

In Ch I

InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

Mol Wt

196.202

Pmi X

99.4951

Cas Id

2478-38-8

Energy

14.7

Sc 3 C

Sc 3 P

Smiles

CC(=O)C1=CC(=C(C(=C1)OC)O)OC

Zagreb

37 Flag

Chi 3 C

1.02578

Chi 3 P

4.6897

Chi V 0

8.32665

Chi V 1

4.05717

Chi V 2

2.78555

C Count

Kappa 1

12.0714

Kappa 2

5.18559

Kappa 3

2.75

Mol Log P

1.612

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

51.081

Chi 3 Ch

Dipole X

3.45637

Dipole Y

-0.89648

Dipole Z

-0.00066

Iac Mean

1.46048

In Ch Ikey

OJOBTAOGJIWAGB-UHFFFAOYSA-N

Is Chiral

Suppress

Tcm Name

白茅根;花椒

Admet Bbb

-0.64

Chi V 3 C

0.35914

Chi V 3 P

1.88633

Es Sum D O

11.1

Es Sum T N

E Adj Equ

139.065

E Adj Mag

199.421

Hba Count

Hbd Count

Iac Total

37.9726

Jurs Rasa

0.66015

Jurs Rncg

0.25796

Jurs Rncs

11.1114

Jurs Rpcg

0.25932

Jurs Rpcs

1.87899

Jurs Rpsa

0.33984

Jurs Sasa

362.571

Jurs Tasa

239.352

Jurs Tpsa

123.218

Num Atoms

Num Bonds

Num Rings

Shadow Xy

57.6685

Shadow Xz

26.0726

Shadow Yz

29.1015

Shadow Nu

3.08681

Tcm Name2

Zanthoxylum bungeanum

V Adj Equ

115.968

V Adj Mag

134.606

Mol2 Path

/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanone.mol2

Reference

658

Chi V 3 Ch

Dipole Mag

3.57073

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.533

Es Sum Ss O

9.792

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

10.8483

Kappa 2 Am

4.32347

Kappa 3 Am

2.18574

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

2.944

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.806

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.11

Es Sum S Ch3

4.265

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-45.2051

Jurs Dpsa 3

50.3344

Jurs Fnsa 1

0.56233

Jurs Fnsa 2

-0.77644

Jurs Fnsa 3

-0.114

Jurs Fpsa 1

0.43766

Jurs Fpsa 2

0.2692

Jurs Fpsa 3

0.02483

Jurs Pnsa 1

203.888

Jurs Pnsa 2

-281.511

Jurs Pnsa 3

-41.3315

Jurs Ppsa 1

158.683

Jurs Ppsa 3

9.00297

Jurs Wnsa 1

73.9237

Jurs Wnsa 2

-102.068

Jurs Wnsa 3

-14.9856

Jurs Wpsa 1

57.5337

Jurs Wpsa 3

3.26421

Num Pi Bonds

Tcm Name En

BAI MAO GEN;Pricklyash peel

Level1 Name

7.止血药(25-26);17.温里药(11-13)

Level2 Name

1.凉血止血药(8-9)

Admet Psa 2 D

55.976

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.295

Admet Ext Ppb

-0.159269

Drug Likeness

0.746

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

1.92956

Shadow Xyfrac

0.57389

Shadow Xzfrac

0.80092

Shadow Yzfrac

0.81551

Strain Energy

16.81

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

196.074

Molecular Sasa

374.527

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.57426

Shadow Ylength

10.4954

Shadow Zlength

3.40006

Level1 Name En

hemostatic medicinal;interior-warming medicinal

Level2 Name En

blood-cooling hemostatic medicinal

Admet Bbb Level

Isomeric Smiles

CC(=O)C1=CC(=C(C(=C1)OC)O)OC

Molecular Savol

329.069

Molecule Weight

196.201

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.41312

Admet Solubility

-1.679

Canonical Smiles

CC(=O)C1=CC(=C(C(=C1)OC)O)OC

Herb Alias Names

Acetosyringone2478-38-83',5'-Dimethoxy-4'-hydroxyacetophenone1-(4-Hydroxy-3,5-dimethoxyphenyl)ethanone4'-HYDROXY-3',5'-DIMETHOXYACETOPHENONEEthanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-AcetosyringeninAcetosyringon3,5-Dimethoxy-4-hydroxyacetophenone1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one

Minimized Energy

-2.11

Molecular Weight

196.070

Molecular Volume

163.26

Molecular Weight

196.2 g/mol

Molecule Formula

C10H12O4

Num Macro Chains

Molecular Formula

C10H12O4

Molecular Formula

C10H12O4

Molecular Formula

C10H12O4

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

91.0535

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.653

Admet Ext Hepatotoxic

-1.07638

Admet Unknown Alog P98

Molecular Surface Area

219.94

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

55.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.243

Admet Ext Ppb Applicability#Md

9.88831

Fda Maximum Daily Dose (Fdamdd)

0.056

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.6985

Admet Ext Ppb Applicability#Mdpvalue

0.92819

Molecular Fractional Polar Surface Area

0.253

Admet Ext Hepatotoxic Applicability#Md

10.1795

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000617

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.060112

Quantitative Estimate Of Drug Likeness（Qed）

0.746