IngredientID 26423

M-guaiacol

C7H8O2

Relationship Network

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

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Herb: 7Ingredient: 1Target: 3Links: 10

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26423
Core Entity Id: 32559
Source Entity Count: 1
Preferred Name: M-guaiacol
Name En
Pubchem Id: 9007
Smiles Canonical: COC1=CC=CC(=C1)O
Molecular Formula: C7H8O2
Molecular Weight: 124.1390
Inchikey: ASHGTJPOSUFTGB-UHFFFAOYSA-N
Inchi: InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
Isomeric Smiles: COC1=CC=CC(=C1)O
Cas Id: 150-19-6
Ob Score: 51.5570
Mol Logp: 1.4008
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.6130
Polar Surface Area: 29.4600
Molecular Volume: 101.5200
Alogp: 1.5710

Names

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

Name

M-Guaiacol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

M-guaiacol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

M-guaiacol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

m-Guaiacol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-HYROXY-4-METHOXYBENZENE

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxy-3-methoxybenzene

Role

alias

Source

TCMBank

Preferred

Name

1-Hydroxy-3-methoxybenzene

Role

alias

Source

itcmdb_public

Preferred

Name

1-Hydroxy-3-methoxybenzene

Role

alias

Source

HERB_v2

Preferred

Name

150-19-6

Role

alias

Source

TCMBank

Preferred

Name

150-19-6

Role

alias

Source

itcmdb_public

Preferred

Name

150-19-6

Role

alias

Source

HERB_v2

Preferred

Name

3-(methyloxy)phenol

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxyanisol

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxyanisole

Role

alias

Source

itcmdb_public

Preferred

Name

3-Hydroxyanisole

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxyanisole

Role

alias

Source

TCMBank

Preferred

Name

3-METHOXYPHENOL

Role

alias

Source

itcmdb_public

Preferred

Name

3-METHOXYPHENOL

Role

alias

Source

HERB_v2

Preferred

Name

3-Methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

3-Methoxyphenol, 96%

Role

alias

Source

TCMBank

Preferred

Name

3-Methoxyphenol, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

328456_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

4-METHOXYPHEOL

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxy-2-methoxyphenyl

Role

alias

Source

TCMBank

Preferred

Name

4CN-1025

Role

alias

Source

TCMBank

Preferred

Name

88189-EP2269977A2

Role

alias

Source

TCMBank

Preferred

Name

88189-EP2270006A1

Role

alias

Source

TCMBank

Preferred

Name

88189-EP2277881A1

Role

alias

Source

TCMBank

Preferred

Name

88189-EP2298750A1

Role

alias

Source

TCMBank

Preferred

Name

88189-EP2305648A1

Role

alias

Source

TCMBank

Preferred

Name

AC-18515

Role

alias

Source

TCMBank

Preferred

Name

AC1L1S44

Role

alias

Source

TCMBank

Preferred

Name

AC1Q4E80

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7AKN

Role

alias

Source

TCMBank

Preferred

Name

ACMC-209d43

Role

alias

Source

TCMBank

Preferred

Name

AI3-00796

Role

alias

Source

TCMBank

Preferred

Name

AIDS-017861

Role

alias

Source

TCMBank

Preferred

Name

AIDS01786

Role

alias

Source

TCMBank

Preferred

Name

AJ-20809

Role

alias

Source

TCMBank

Preferred

Name

AK105946

Role

alias

Source

TCMBank

Preferred

Name

AKOS AKM01253

Role

alias

Source

TCMBank

Preferred

Name

AKOS000120300

Role

alias

Source

TCMBank

Preferred

Name

AN-44011

Role

alias

Source

TCMBank

Preferred

Name

ANW-21265

Role

alias

Source

TCMBank

Preferred

Name

AS00218

Role

alias

Source

TCMBank

Preferred

Name

AS04315

Role

alias

Source

TCMBank

Preferred

Name

ASHGTJPOSUFTGB-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

BBL009702

Role

alias

Source

TCMBank

Preferred

Name

BB_SC-6850

Role

alias

Source

TCMBank

Preferred

Name

BDBM36297

Role

alias

Source

TCMBank

Preferred

Name

BG01496812

Role

alias

Source

TCMBank

Preferred

Name

CAS-150-19-6

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:52678

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL57891

Role

alias

Source

TCMBank

Preferred

Name

CK1184

Role

alias

Source

TCMBank

Preferred

Name

CS-D1677

Role

alias

Source

TCMBank

Preferred

Name

CTK0H7378

Role

alias

Source

TCMBank

Preferred

Name

DB-002515

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_2012

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_22012

Role

alias

Source

TCMBank

Preferred

Name

DTXSID0022012

Role

alias

Source

TCMBank

Preferred

Name

EINECS 205-754-6

Role

alias

Source

TCMBank

Preferred

Name

F0001-0533

Role

alias

Source

TCMBank

Preferred

Name

FT-0616005

Role

alias

Source

TCMBank

Preferred

Name

HXB7441U87

Role

alias

Source

TCMBank

Preferred

Name

HYDROXYANISOLE-4

Role

alias

Source

TCMBank

Preferred

Name

I01-7331

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H

Role

alias

Source

TCMBank

Preferred

Name

Jsp002861

Role

alias

Source

TCMBank

Preferred

Name

KB-32557

Role

alias

Source

TCMBank

Preferred

Name

KS-00000UG4

Role

alias

Source

TCMBank

Preferred

Name

KS-00000V0W

Role

alias

Source

TCMBank

Preferred

Name

KSC177G7R

Role

alias

Source

TCMBank

Preferred

Name

L543

Role

alias

Source

TCMBank

Preferred

Name

LABOTEST-BB LTBB001936

Role

alias

Source

TCMBank

Preferred

Name

LABOTEST-BB LTBB002880

Role

alias

Source

TCMBank

Preferred

Name

LS-104768

Role

alias

Source

TCMBank

Preferred

Name

M0122

Role

alias

Source

TCMBank

Preferred

Name

MCULE-7145223398

Role

alias

Source

TCMBank

Preferred

Name

META-METHOXYPHENOL

Role

alias

Source

TCMBank

Preferred

Name

METHOXYPHENOL(P-)

Role

alias

Source

TCMBank

Preferred

Name

METHOXYPHENOL, PARA-

Role

alias

Source

TCMBank

Preferred

Name

MFCD00002267

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-785-031

Role

alias

Source

TCMBank

Preferred

Name

NCGC00357098-01

Role

alias

Source

TCMBank

Preferred

Name

NSC21735

Role

alias

Source

TCMBank

Preferred

Name

OTAVA-BB 1366571

Role

alias

Source

TCMBank

Preferred

Name

PARA METHOXY PHENOL

Role

alias

Source

TCMBank

Preferred

Name

PARAGOS 500026

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 3-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 3-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenol, 3-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, m-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

PubChem13577

Role

alias

Source

TCMBank

Preferred

Name

RP19573

Role

alias

Source

TCMBank

Preferred

Name

RTR-006122

Role

alias

Source

TCMBank

Preferred

Name

Resorcinol methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Resorcinol methyl ether

Role

alias

Source

TCMBank

Preferred

Name

Resorcinol methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Resorcinol monomethyl ether

Role

alias

Source

TCMBank

Preferred

Name

Resorcinol monomethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Resorcinol monomethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

SBB060932

Role

alias

Source

TCMBank

Preferred

Name

SC-06352

Role

alias

Source

TCMBank

Preferred

Name

SC-27007

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL12015261

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL28256

Role

alias

Source

TCMBank

Preferred

Name

ST2410764

Role

alias

Source

TCMBank

Preferred

Name

ST51047026

Role

alias

Source

TCMBank

Preferred

Name

STL141067

Role

alias

Source

TCMBank

Preferred

Name

TR-006122

Role

alias

Source

TCMBank

Preferred

Name

Tox21_303820

Role

alias

Source

TCMBank

Preferred

Name

UNII-HXB7441U87

Role

alias

Source

TCMBank

Preferred

Name

W-108077

Role

alias

Source

TCMBank

Preferred

Name

X-1701

Role

alias

Source

TCMBank

Preferred

Name

Z1262395996

Role

alias

Source

TCMBank

Preferred

Name

ZB011737

Role

alias

Source

TCMBank

Preferred

Name

ZINC00389516

Role

alias

Source

TCMBank

Preferred

Name

ZINC389516

Role

alias

Source

TCMBank

Preferred

Name

ZLC0026

Role

alias

Source

TCMBank

Preferred

Name

m-Guaiacol

Role

alias

Source

TCMBank

Preferred

Name

m-Hydroxyanisol

Role

alias

Source

TCMBank

Preferred

Name

m-Hydroxyanisole

Role

alias

Source

TCMBank

Preferred

Name

m-Hydroxyanisole

Role

alias

Source

HERB_v2

Preferred

Name

m-Hydroxyanisole

Role

alias

Source

itcmdb_public

Preferred

Name

m-Methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

m-Methoxyphenol

Role

alias

Source

TCMBank

Preferred

Name

m-Methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

zlchem 218

Role

alias

Source

TCMBank

Preferred

Name

月季花

Role

TCM_name

Source

TCMBank

Preferred

Name

YUE JI HUA

Role

TCM_name_en

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1-HYROXY-4-METHOXYBENZENE1-Hydroxy-3-methoxybenzene150-19-63-(methyloxy)phenol3-Hydroxyanisol3-Hydroxyanisole3-METHOXYPHENOL3-Methoxyphenol, 96%3-Methoxyphenol, analytical standard328456_ALDRICH4-METHOXYPHEOL4-hydroxy-2-methoxyphenyl4CN-102588189-EP2269977A288189-EP2270006A188189-EP2277881A188189-EP2298750A188189-EP2305648A1AC-18515AC1L1S44AC1Q4E80AC1Q7AKNACMC-209d43AI3-00796AIDS-017861AIDS01786AJ-20809AK105946AKOS AKM01253AKOS000120300AN-44011ANW-21265AS00218AS04315ASHGTJPOSUFTGB-UHFFFAOYSA-NBBL009702BB_SC-6850BDBM36297BG01496812CAS-150-19-6CHEBI:52678CHEMBL57891CK1184CS-D1677CTK0H7378DB-002515DSSTox_CID_2012DSSTox_GSID_22012DTXSID0022012EINECS 205-754-6F0001-0533FT-0616005HXB7441U87HYDROXYANISOLE-4I01-7331InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1HJsp002861KB-32557KS-00000UG4KS-00000V0WKSC177G7RL543LABOTEST-BB LTBB001936LABOTEST-BB LTBB002880LS-104768M0122MCULE-7145223398META-METHOXYPHENOLMETHOXYPHENOL(P-)METHOXYPHENOL, PARA-MFCD00002267MolPort-001-785-031NCGC00357098-01NSC21735OTAVA-BB 1366571PARA METHOXY PHENOLPARAGOS 500026Phenol, 3-methoxy-Phenol, m-methoxy-PubChem13577RP19573RTR-006122Resorcinol methyl etherResorcinol monomethyl etherSBB060932SC-06352SC-27007SCHEMBL12015261SCHEMBL28256ST2410764ST51047026STL141067TR-006122Tox21_303820UNII-HXB7441U87W-108077X-1701Z1262395996ZB011737ZINC00389516ZINC389516ZLC0026m-Hydroxyanisolm-Hydroxyanisolem-Methoxyphenolzlchem 218月季花YUE JI HUA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

150-19-6

Herb

HBIN008847HBIN035485

Npass

NPC16649

Tcmid

23693

Tcmsp

MOL005614

Sym Map

SMIT01858SMIT07343

Tcm Id

8052

Pub Chem

9007

Tcmbank

TCMBANKIN061863TCMBANKIN018316

Etcm Ingredient

3-Methoxyphenol

Itcmdb Generated

ITX-INGREDIENT-269290C8D07EITX-INGREDIENT-DD64F7FBADDE

Attributes

Merged source attributes and domain-specific metadata.

2.9477

2.83355

2.97055

Bic

0.82224

Cic

0.22222

Phi

1.82174

Sic

0.92989

Log D

1.569

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.571

Chi 0

6.69023

Chi 1

4.32569

Chi 2

3.54605

In Ch I

InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3

Mol Wt

124.139

Pmi X

19.3065

Cas Id

150-19-6

Energy

Sc 3 C

Sc 3 P

Smiles

COC1=CC=CC(=C1)O

Zagreb

37 Flag

Chi 3 C

0.49279

Chi 3 P

2.62234

Chi V 0

5.16486

Chi V 1

2.65734

Chi V 2

1.70147

C Count

Kappa 1

7.11111

Kappa 2

3.23966

Kappa 3

Mol Log P

1.4008

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

34.215

Chi 3 Ch

Dipole X

0.81257

Dipole Y

-1.13123

Dipole Z

9e-05

Iac Mean

1.40208

In Ch Ikey

ASHGTJPOSUFTGB-UHFFFAOYSA-N

Is Chiral

Ob Score

51.55751.5572851.55728032

Suppress

Tcm Name

月季花

Admet Bbb

-0.139

Chi V 3 C

0.14257

Chi V 3 P

1.05332

Es Sum D O

Es Sum T N

E Adj Equ

68.3444

E Adj Mag

98.1075

Hba Count

Hbd Count

Iac Total

23.8354

Jurs Rasa

0.71858

Jurs Rncg

0.43351

Jurs Rncs

22.8532

Jurs Rpcg

0.39918

Jurs Rpcs

2.89242

Jurs Rpsa

0.28141

Jurs Sasa

269.563

Jurs Tasa

193.704

Jurs Tpsa

75.8595

Num Atoms

Num Bonds

Num Rings

Shadow Xy

37.3029

Shadow Xz

24.9596

Shadow Yz

16.3105

Shadow Nu

2.70042

V Adj Equ

61.9006

V Adj Mag

75.0586

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/3-Methoxyphenol.mol2

Chi V 3 Ch

Dipole Mag

1.39282

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.864

Es Sum Ss O

4.834

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

6.26285

Kappa 2 Am

2.61793

Kappa 3 Am

1.52003

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

6.663

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.906

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.564

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-113.538

Jurs Dpsa 3

34.6478

Jurs Fnsa 1

0.71059

Jurs Fnsa 2

-0.5914

Jurs Fnsa 3

-0.1145

Jurs Fpsa 1

0.2894

Jurs Fpsa 2

0.05594

Jurs Fpsa 3

0.01404

Jurs Pnsa 1

191.551

Jurs Pnsa 2

-159.417

Jurs Pnsa 3

-30.8626

Jurs Ppsa 1

78.013

Jurs Ppsa 3

3.78512

Jurs Wnsa 1

51.635

Jurs Wnsa 2

-42.9731

Jurs Wnsa 3

-8.31945

Jurs Wpsa 1

21.0294

Jurs Wpsa 3

1.02033

Num Pi Bonds

Tcm Name En

YUE JI HUA

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Admet Psa 2 D

29.745

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

1.571

Admet Ext Ppb

-3.99896

Drug Likeness

0.613

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

1.52109

Shadow Xyfrac

0.65568

Shadow Xzfrac

0.79951

Shadow Yzfrac

0.77419

Strain Energy

14.72

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

124.052

Molecular Sasa

293.472

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.18165

Shadow Ylength

6.19625

Shadow Zlength

3.40007

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC=CC(=C1)O

Molecular Savol

258.34

Molecule Weight

124.15

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.82561

Admet Solubility

-1.487

Canonical Smiles

COC1=CC=CC(=C1)O

Herb Alias Names

3-METHOXYPHENOL150-19-6m-Methoxyphenol3-HydroxyanisolePhenol, 3-methoxy-m-HydroxyanisoleResorcinol monomethyl ether1-Hydroxy-3-methoxybenzeneResorcinol methyl ether

Minimized Energy

-0.72

Molecular Weight

124.050

Molecular Volume

101.52

Molecular Weight

124.14

Molecule Formula

C7H8O2

Num Macro Chains

Molecular Formula

C7H8O2

Molecular Formula

C7H8O2

Molecular Formula

C7H8O2

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

58.1836

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.07

Admet Ext Hepatotoxic

-2.12953

Admet Unknown Alog P98

Molecular Surface Area

138.55

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

29.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.198

Admet Ext Ppb Applicability#Md

9.34964

Fda Maximum Daily Dose (Fdamdd)

0.077

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.7047

Admet Ext Ppb Applicability#Mdpvalue

0.986729

Molecular Fractional Polar Surface Area

0.212

Admet Ext Hepatotoxic Applicability#Md

11.0159

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.175934

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.005892

Quantitative Estimate Of Drug Likeness（Qed）

0.613