IngredientID 33150

Sesamol

C7H6O3

Relationship Network

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Herb: 12Ingredient: 1Reference: 8Target: 12Links: 32

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33150
Core Entity Id: 40040
Source Entity Count: 1
Preferred Name: Sesamol
Name En
Pubchem Id: 68289
Smiles Canonical: C1OC2=C(O1)C=C(C=C2)O
Molecular Formula: C7H6O3
Molecular Weight: 138.1220
Inchikey: LUSZGTFNYDARNI-UHFFFAOYSA-N
Inchi: InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
Isomeric Smiles: C1OC2=C(O1)C=C(C=C2)O
Cas Id: 533-31-3
Ob Score: 66.3390
Mol Logp: 1.1209
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5830
Polar Surface Area: 38.6900
Molecular Volume: 99.4600
Alogp: 1.3560

Names

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

Name

Sesamol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sesamol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sesamol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sesamol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sesamol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,4-Benzenetriol methylene ether

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxol-5-ol

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Benzodioxol-5-ol

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxol-5-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1,3-Benzodioxol-5-ol (Sesamol)

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxol-5-ol, 9CI

Role

alias

Source

TCMBank

Preferred

Name

2H-1,3-Benzodioxol-5-Ol

Role

alias

Source

TCMBank

Preferred

Name

2H-benzo[d]1,3-dioxolen-5-ol

Role

alias

Source

TCMBank

Preferred

Name

3,4-(Methylenedioxy)-Phenol

Role

alias

Source

TCMBank

Preferred

Name

3,4-(Methylenedioxy)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-(Methylenedioxy)phenol, sesamoL

Role

alias

Source

TCMBank

Preferred

Name

3,4-Methylendioxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Methylendioxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

3,4-Methylenedioxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

3,4-methylendioxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

3ao1

Role

alias

Source

TCMBank

Preferred

Name

4,5-methylenedioxyphenol

Role

alias

Source

TCMBank

Preferred

Name

5-19-02-00532 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5-Benzodioxolol

Role

alias

Source

HERB_v2

Preferred

Name

5-Benzodioxolol

Role

alias

Source

TCMBank

Preferred

Name

5-Benzodioxolol

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxybenzo[1,3]dioxole

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-1,3-benzodioxolane

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxylbenzo[1,3]dioxolane

Role

alias

Source

TCMBank

Preferred

Name

533-31-3

Role

alias

Source

itcmdb_public

Preferred

Name

533-31-3

Role

alias

Source

HERB_v2

Preferred

Name

533-31-3

Role

alias

Source

TCMBank

Preferred

Name

533S313

Role

alias

Source

TCMBank

Preferred

Name

85070_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

94IEA0NV89

Role

alias

Source

TCMBank

Preferred

Name

A25062

Role

alias

Source

TCMBank

Preferred

Name

AB1001909

Role

alias

Source

TCMBank

Preferred

Name

AC-11668

Role

alias

Source

TCMBank

Preferred

Name

AC1L29FS

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6ZYU

Role

alias

Source

TCMBank

Preferred

Name

AC1Q798T

Role

alias

Source

TCMBank

Preferred

Name

AI3-17298

Role

alias

Source

TCMBank

Preferred

Name

AKOS005493905

Role

alias

Source

TCMBank

Preferred

Name

AN-45647

Role

alias

Source

TCMBank

Preferred

Name

ANW-43857

Role

alias

Source

TCMBank

Preferred

Name

BBL027539

Role

alias

Source

TCMBank

Preferred

Name

BDBM36291

Role

alias

Source

TCMBank

Preferred

Name

BG00600287

Role

alias

Source

TCMBank

Preferred

Name

BG01497769

Role

alias

Source

TCMBank

Preferred

Name

BRN 0127405

Role

alias

Source

TCMBank

Preferred

Name

BZX

Role

alias

Source

TCMBank

Preferred

Name

C10832

Role

alias

Source

TCMBank

Preferred

Name

CAS-533-31-3

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 1386

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9126

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1517998

Role

alias

Source

TCMBank

Preferred

Name

CS-0016841

Role

alias

Source

TCMBank

Preferred

Name

CTK3J6230

Role

alias

Source

TCMBank

Preferred

Name

DB-021955

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_CID_1267

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_GSID_21267

Role

alias

Source

TCMBank

Preferred

Name

DSSTox_RID_76047

Role

alias

Source

TCMBank

Preferred

Name

DTXSID9021267

Role

alias

Source

TCMBank

Preferred

Name

EBD8850

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-561-5

Role

alias

Source

TCMBank

Preferred

Name

F0001-1376

Role

alias

Source

TCMBank

Preferred

Name

FT-0614403

Role

alias

Source

TCMBank

Preferred

Name

GF-0128

Role

alias

Source

TCMBank

Preferred

Name

I01-0893

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H

Role

alias

Source

TCMBank

Preferred

Name

K-9668

Role

alias

Source

TCMBank

Preferred

Name

KB-64442

Role

alias

Source

TCMBank

Preferred

Name

KSC496E3B

Role

alias

Source

TCMBank

Preferred

Name

LS-2149

Role

alias

Source

TCMBank

Preferred

Name

LUSZGTFNYDARNI-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

MCULE-8945575085

Role

alias

Source

TCMBank

Preferred

Name

MFCD00005827

Role

alias

Source

TCMBank

Preferred

Name

Methylene ether of oxyhydroquinone

Role

alias

Source

HERB_v2

Preferred

Name

Methylene ether of oxyhydroquinone

Role

alias

Source

TCMBank

Preferred

Name

Methylene ether of oxyhydroquinone

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-000-145-941

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091628-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00091628-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00258763-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 59256

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 3,4-(methylenedioxy)-

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 3,4-(methylenedioxy)-

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 3,4-(methylenedioxy)-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenol,4-(methylenedioxy)-

Role

alias

Source

TCMBank

Preferred

Name

RP17328

Role

alias

Source

TCMBank

Preferred

Name

RTR-018861

Role

alias

Source

TCMBank

Preferred

Name

S0418

Role

alias

Source

TCMBank

Preferred

Name

S3003_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

S8518_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

SBB085996

Role

alias

Source

TCMBank

Preferred

Name

SC-17690

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL20959

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066221.P001

Role

alias

Source

TCMBank

Preferred

Name

SR-01000944738

Role

alias

Source

TCMBank

Preferred

Name

SR-01000944738-1

Role

alias

Source

TCMBank

Preferred

Name

ST50330663

Role

alias

Source

TCMBank

Preferred

Name

ST5330663

Role

alias

Source

TCMBank

Preferred

Name

STK568334

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-66692

Role

alias

Source

TCMBank

Preferred

Name

SY015819

Role

alias

Source

TCMBank

Preferred

Name

Sesamol

Role

alias

Source

TCMBank

Preferred

Name

Sesamol 10g

Role

alias

Source

TCMBank

Preferred

Name

Sesamol, 98%

Role

alias

Source

TCMBank

Preferred

Name

Sesamol, Vetec(TM) reagent grade, 98%

Role

alias

Source

TCMBank

Preferred

Name

Sesamol, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Sesamol, purum, >=98.0% (GC)

Role

alias

Source

TCMBank

Preferred

Name

TL8003505

Role

alias

Source

TCMBank

Preferred

Name

TR-018861

Role

alias

Source

TCMBank

Preferred

Name

Tox21_201211

Role

alias

Source

TCMBank

Preferred

Name

UNII-94IEA0NV89

Role

alias

Source

TCMBank

Preferred

Name

W-105747

Role

alias

Source

TCMBank

Preferred

Name

WLN: T56 BO DO CHJ GQ

Role

alias

Source

TCMBank

Preferred

Name

Y0189

Role

alias

Source

TCMBank

Preferred

Name

Z1262246129

Role

alias

Source

TCMBank

Preferred

Name

ZB008171

Role

alias

Source

TCMBank

Preferred

Name

ZINC00164504

Role

alias

Source

TCMBank

Preferred

Name

ZINC164504

Role

alias

Source

TCMBank

Preferred

Name

benzo[1,3]dioxol-5-ol

Role

alias

Source

TCMBank

Preferred

Name

benzo[d][1,3]dioxol-5-ol

Role

alias

Source

TCMBank

Preferred

Name

sesamol lithium

Role

alias

Source

TCMBank

Preferred

Name

sesamol sodium

Role

alias

Source

TCMBank

Preferred

Name

sesamol titanium (+4)

Role

alias

Source

TCMBank

Preferred

Name

sesamol, ion (1+)

Role

alias

Source

TCMBank

Preferred

Name

白芝麻; 黑芝麻

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI ZHI MA; HEI ZHI MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oriental Sesame (white seed); Oriental Sesame (black seed)

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,4-Benzenetriol methylene ether1,3-Benzodioxol-5-ol1,3-Benzodioxol-5-ol (Sesamol)1,3-Benzodioxol-5-ol, 9CI2H-1,3-Benzodioxol-5-Ol2H-benzo[d]1,3-dioxolen-5-ol3,4-(Methylenedioxy)-Phenol3,4-(Methylenedioxy)phenol3,4-(Methylenedioxy)phenol, sesamoL3,4-Methylendioxyphenol3,4-Methylenedioxyphenol3,4-methylendioxy-phenol3ao14,5-methylenedioxyphenol5-19-02-00532 (Beilstein Handbook Reference)5-Benzodioxolol5-Hydroxy-1,3-benzodioxole5-Hydroxybenzo[1,3]dioxole5-hydroxy-1,3-benzodioxolane5-hydroxylbenzo[1,3]dioxolane533-31-3533S31385070_FLUKA94IEA0NV89A25062AB1001909AC-11668AC1L29FSAC1Q6ZYUAC1Q798TAI3-17298AKOS005493905AN-45647ANW-43857BBL027539BDBM36291BG00600287BG01497769BRN 0127405BZXC10832CAS-533-31-3CCRIS 1386CHEBI:9126CHEMBL1517998CS-0016841CTK3J6230DB-021955DSSTox_CID_1267DSSTox_GSID_21267DSSTox_RID_76047DTXSID9021267EBD8850EINECS 208-561-5F0001-1376FT-0614403GF-0128I01-0893InChI=1/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4HK-9668KB-64442KSC496E3BLS-2149LUSZGTFNYDARNI-UHFFFAOYSA-NMCULE-8945575085MFCD00005827Methylene ether of oxyhydroquinoneMolPort-000-145-941NCGC00091628-01NCGC00091628-02NCGC00258763-01NSC 59256Phenol, 3,4-(methylenedioxy)-Phenol,4-(methylenedioxy)-RP17328RTR-018861S0418S3003_ALDRICHS8518_SIGMASBB085996SC-17690SCHEMBL20959SDCCGMLS-0066221.P001SR-01000944738SR-01000944738-1ST50330663ST5330663STK568334STOCK1N-66692SY015819Sesamol 10gSesamol, 98%Sesamol, Vetec(TM) reagent grade, 98%Sesamol, analytical standardSesamol, purum, >=98.0% (GC)TL8003505TR-018861Tox21_201211UNII-94IEA0NV89W-105747WLN: T56 BO DO CHJ GQY0189Z1262246129ZB008171ZINC00164504ZINC164504benzo[1,3]dioxol-5-olbenzo[d][1,3]dioxol-5-olsesamol lithiumsesamol sodiumsesamol titanium (+4)sesamol, ion (1+)白芝麻; 黑芝麻BAI ZHI MA; HEI ZHI MAOriental Sesame (white seed); Oriental Sesame (black seed)

Cross References

Trusted external identifiers retained for this final record.

Cas

533-31-3

Hit

C0400

Herb

HBIN043802

Npass

NPC247871

Tcmid

19764

Tcmsp

MOL001595

Sym Map

SMIT00470

Tcm Id

10161433017095

Pub Chem

68289

Tcmbank

TCMBANKIN000056TCMBANKIN057232

Etcm Ingredient

Sesamol

Itcmdb Generated

ITX-INGREDIENT-77617F99A74BITX-INGREDIENT-9F1922AC8583

Attributes

Merged source attributes and domain-specific metadata.

2.72192

2.39876

2.56301

Bic

0.71491

Cic

0.59999

Phi

1.20207

Sic

0.81938

Log D

1.293

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.356

Chi 0

6.97469

Chi 1

4.86017

Chi 2

4.36928

In Ch I

InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

Mol Wt

138.122

Pmi X

20.9478

Cas Id

533-31-3

Energy

32.09

Sc 3 C

Sc 3 P

Smiles

C1OC2=C(O1)C=C(C=C2)O

Zagreb

Chi 3 C

0.622

Chi 3 P

3.55187

Chi V 0

5.20286

Chi V 1

2.94723

Chi V 2

2.03756

Kappa 1

6.69421

Kappa 2

2.55999

Kappa 3

1.24099

Mol Log P

1.1209

Sc 3 Ch

Version

v1,v2

Alog P Mr

33.519

Chi 3 Ch

Dipole X

1.76768

Dipole Y

-2.44082

Dipole Z

-0.00043

Iac Mean

1.50524

In Ch Ikey

LUSZGTFNYDARNI-UHFFFAOYSA-N

Is Chiral

Ob Score

66.33966.3391648766.339165

Suppress

Tcm Name

白芝麻; 黑芝麻

Admet Bbb

-0.347

Chi V 3 C

0.19238

Chi V 3 P

1.35615

Es Sum D O

Es Sum T N

E Adj Equ

97.7664

E Adj Mag

147.207

Hba Count

Hbd Count

Iac Total

24.0839

Jurs Rasa

0.61922

Jurs Rncg

0.34418

Jurs Rncs

18.2916

Jurs Rpcg

0.34981

Jurs Rpcs

17.4046

Jurs Rpsa

0.38077

Jurs Sasa

270.694

Jurs Tasa

167.619

Jurs Tpsa

103.075

Num Atoms

Num Bonds

Num Rings

Shadow Xy

38.1371

Shadow Xz

24.7892

Shadow Yz

16.1671

Shadow Nu

2.69015

Tcm Name2

BAI ZHI MA; HEI ZHI MA

V Adj Equ

76.0167

V Adj Mag

98.1075

Mol2 Path

/TCM_database/2003_3d_all/7679.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

3.01368

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

8.96

Es Sum Ss O

10.017

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

5.85286

Kappa 2 Am

2.05382

Kappa 3 Am

0.93861

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

4.771

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.502

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-66.8457

Jurs Dpsa 3

46.7923

Jurs Fnsa 1

0.62347

Jurs Fnsa 2

-0.65355

Jurs Fnsa 3

-0.13585

Jurs Fpsa 1

0.37652

Jurs Fpsa 2

0.1707

Jurs Fpsa 3

0.03701

Jurs Pnsa 1

168.77

Jurs Pnsa 2

-176.911

Jurs Pnsa 3

-36.7735

Jurs Ppsa 1

101.924

Jurs Ppsa 3

10.0188

Jurs Wnsa 1

45.6849

Jurs Wnsa 2

-47.8886

Jurs Wnsa 3

-9.95436

Jurs Wpsa 1

27.5902

Jurs Wpsa 3

2.71203

Num Pi Bonds

Tcm Name En

Oriental Sesame (white seed); Oriental Sesame (black seed)

Admet Psa 2 D

38.675

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

0.248

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

1.356

Admet Ext Ppb

-1.25465

Drug Likeness

0.583

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

1.80968

Shadow Xyfrac

0.66983

Shadow Xzfrac

0.7971

Shadow Yzfrac

0.76388

Strain Energy

21.81

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

138.032

Molecular Sasa

290.771

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.14667

Shadow Ylength

6.22466

Shadow Zlength

3.40005

Admet Bbb Level

Isomeric Smiles

C1OC2=C(O1)C=C(C=C2)O

Molecular Savol

257.89

Molecule Weight

138.13

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.96215

Admet Solubility

-1.734

Canonical Smiles

C1OC2=C(O1)C=C(C=C2)O

Herb Alias Names

533-31-31,3-Benzodioxol-5-ol3,4-Methylenedioxyphenol3,4-(Methylenedioxy)phenol5-Hydroxy-1,3-benzodioxole3,4-MethylendioxyphenolMethylene ether of oxyhydroquinonePhenol, 3,4-(methylenedioxy)-5-Benzodioxolol

Minimized Energy

10.28

Molecular Weight

138.030

Molecular Volume

99.46

Molecular Weight

138.12

Molecule Formula

C7H6O3

Num Macro Chains

Molecular Formula

C7H6O3

Molecular Formula

C7H6O3

Molecular Formula

C7H6O3

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

64.2143

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.429

Admet Ext Hepatotoxic

1.3939

Admet Unknown Alog P98

Molecular Surface Area

128.83

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

38.69

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.22

Admet Ext Ppb Applicability#Md

8.9478

Fda Maximum Daily Dose (Fdamdd)

0.035

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

9.65639

Admet Ext Ppb Applicability#Mdpvalue

0.997417

Molecular Fractional Polar Surface Area

0.3

Admet Ext Hepatotoxic Applicability#Md

8.89588

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.187343

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.509919

Quantitative Estimate Of Drug Likeness（Qed）

0.583