IngredientID 33151

Sesamolin

C20H18O7

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: 7Ingredient: 1Reference: 1Target: 12Links: 20

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33151
Core Entity Id: 40041
Source Entity Count: 1
Preferred Name: Sesamolin
Name En
Pubchem Id: 101746
Smiles Canonical: C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
Molecular Formula: C20H18O7
Molecular Weight: 370.3570
Inchikey: ZZMNWJVJUKMZJY-AFHBHXEDSA-N
Inchi: InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1
Isomeric Smiles: C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
Cas Id: 526-07-8
Ob Score: 40.1347
Mol Logp: 2.8830
Num H Donors: 0
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.8230
Polar Surface Area: 64.6100
Molecular Volume: 281.6000
Alogp: 2.5530

Names

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

Name

Sesamolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sesamolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sesamolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sesamolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sesamolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-sesamolin

Role

alias

Source

TCMBank

Preferred

Name

(+)-sesamolin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-sesamolin

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE

Role

alias

Source

HERB_v2

Preferred

Name

1,3-Benzodioxole, 5-(4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-

Role

alias

Source

TCMBank

Preferred

Name

1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-

Role

alias

Source

TCMBank

Preferred

Name

1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.

Role

alias

Source

TCMBank

Preferred

Name

1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane

Role

alias

Source

TCMBank

Preferred

Name

5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole

Role

alias

Source

TCMBank

Preferred

Name

5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

526-07-8

Role

alias

Source

TCMBank

Preferred

Name

526-07-8

Role

alias

Source

HERB_v2

Preferred

Name

526-07-8

Role

alias

Source

itcmdb_public

Preferred

Name

7A90TJ149G

Role

alias

Source

HERB_v2

Preferred

Name

7A90TJ149G

Role

alias

Source

itcmdb_public

Preferred

Name

AC1LBNZK

Role

alias

Source

TCMBank

Preferred

Name

AI3-20978

Role

alias

Source

itcmdb_public

Preferred

Name

AI3-20978

Role

alias

Source

TCMBank

Preferred

Name

AI3-20978

Role

alias

Source

HERB_v2

Preferred

Name

CTK5J7838

Role

alias

Source

TCMBank

Preferred

Name

DTXSID90878472

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90878472

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL163697

Role

alias

Source

TCMBank

Preferred

Name

UNII-7A90TJ149G

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7A90TJ149G

Role

alias

Source

HERB_v2

Preferred

Name

ZZMNWJVJUKMZJY-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan

Role

alias

Source

TCMBank

Preferred

Name

黑芝麻

Role

TCM_name

Source

TCMBank

Preferred

Name

HEI ZHI MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Oriental Sesame (black seed)

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-sesamolin(1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE1,3-Benzodioxole, 5-(4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-1,3-Benzodioxole, 5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-Benzodioxole, 5-[4-(1,3-benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4R,6aR)-1H,3H-Furo[3,4-c]furan, 1,3-benzodioxole deriv.1H,3H-Furo[3,4-c]furan, tetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-, (1R,3aR,4S,6aR)-2-(3,4-Methylenedioxyphenoxy)-6-(3,4-methylenedioxyphenyl)-cis-3,7-dioxabicyclo[3.3.0]octane5-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole5-[(1S,3aR,4R,6aR)-4-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-1,3-benzodioxole5-[4-(1,3-Benzodioxol-5-yloxy)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole5-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole526-07-87A90TJ149GAC1LBNZKAI3-20978CTK5J7838DTXSID90878472SCHEMBL163697UNII-7A90TJ149GZZMNWJVJUKMZJY-UHFFFAOYSA-Ntetrahydro-1-[3,4-(methylenedioxy)phenoxy]-4-[3,4-(methylenedioxy)phenyl]-1h,3h-furo[3,4-c]furan黑芝麻HEI ZHI MAOriental Sesame (black seed)

Cross References

Trusted external identifiers retained for this final record.

Cas

526-07-8

Hit

C0637

Herb

HBIN043803

Npass

NPC311057

Tcmid

19765

Tcmsp

MOL009834

Sym Map

SMIT00770

Tcm Id

1015

Pub Chem

101746

Tcmbank

TCMBANKIN049669TCMBANKIN051066

Etcm Ingredient

Sesamolin

Itcmdb Generated

ITX-INGREDIENT-49C2930F511CITX-INGREDIENT-DA881F80C4A3

Attributes

Merged source attributes and domain-specific metadata.

3.34748

1.13059

1.20958

Bic

0.63786

Cic

1.4074

Phi

3.79965

Sic

0.704

Log D

2.553

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.553

Chi 0

17.7943

Chi 1

13.3485

Chi 2

12.2964

In Ch I

InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1

Mol Wt

370.3570000000001

Pmi X

117.474

Cas Id

526-07-8

Energy

109.63

Sc 3 C

Sc 3 P

Smiles

C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

Zagreb

158

37 Flag

Chi 3 C

1.61237

Chi 3 P

11.3796

Chi V 0

14.4597

Chi V 1

9.04101

Chi V 2

7.02898

C Count

Kappa 1

17.8242

Kappa 2

7.35626

Kappa 3

3.23875

Mol Log P

2.883000000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

90.546

Chi 3 Ch

Dipole X

1.27274

Dipole Y

-0.40298

Dipole Z

-0.13544

Iac Mean

1.46632

In Ch Ikey

ZZMNWJVJUKMZJY-AFHBHXEDSA-N

Is Chiral

Ob Score

40.13469840.1346980540.135

Suppress

Tcm Name

黑芝麻

Admet Bbb

-0.354

Chi V 3 C

0.79573

Chi V 3 P

5.531

Es Sum D O

Es Sum T N

E Adj Equ

453.058

E Adj Mag

616.131

Hba Count

Hbd Count

Iac Total

65.9847

Jurs Rasa

0.74339

Jurs Rncg

0.15021

Jurs Rncs

2.60739

Jurs Rpcg

0.13283

Jurs Rpcs

1.34744

Jurs Rpsa

0.2566

Jurs Sasa

540.305

Jurs Tasa

401.658

Jurs Tpsa

138.647

Num Atoms

Num Bonds

Num Rings

Shadow Xy

96.5065

Shadow Xz

61.0661

Shadow Yz

28.7

Shadow Nu

3.6812

Tcm Name2

HEI ZHI MA

V Adj Equ

312.781

V Adj Mag

384

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/黑芝麻/structure/sesamolin.mol2

Reference

Chi V 3 Ch

Dipole Mag

1.34186

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

39.787

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.1451

Kappa 2 Am

6.35427

Kappa 3 Am

2.71047

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

11.53

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

4.768

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

-21.99

Jurs Dpsa 3

75.9392

Jurs Fnsa 1

0.52034

Jurs Fnsa 2

-1.29054

Jurs Fnsa 3

-0.09167

Jurs Fpsa 1

0.47965

Jurs Fpsa 2

0.60886

Jurs Fpsa 3

0.04888

Jurs Pnsa 1

281.148

Jurs Pnsa 2

-697.285

Jurs Pnsa 3

-49.5272

Jurs Ppsa 1

259.158

Jurs Ppsa 3

26.412

Jurs Wnsa 1

151.905

Jurs Wnsa 2

-376.747

Jurs Wnsa 3

-26.7598

Jurs Wpsa 1

140.024

Jurs Wpsa 3

14.2705

Num Pi Bonds

Tcm Name En

Oriental Sesame (black seed)

Admet Psa 2 D

62.51

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

1.705

Es Sum Ss Nh2

Es Sum Sss Ch

0.04

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.553

Admet Ext Ppb

3.38913

Drug Likeness

0.823

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

5.01366

Shadow Xyfrac

0.64342

Shadow Xzfrac

0.67

Shadow Yzfrac

0.70439

Strain Energy

52.18

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

370.105

Molecular Sasa

545.003

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.3172

Shadow Ylength

8.18842

Shadow Zlength

4.97585

Admet Bbb Level

Isomeric Smiles

C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6

Molecular Savol

479.72

Molecule Weight

370.38

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.138414

Admet Solubility

-4.435

Canonical Smiles

C1C2C(COC2OC3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6

Herb Alias Names

526-07-8(+)-sesamolinUNII-7A90TJ149G7A90TJ149GAI3-209785-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxoleDTXSID908784725-(((1R,3aR,4S,6aR)-4-(Benzo[d][1,3]dioxol-5-yl)hexahydrofuro[3,4-c]furan-1-yl)oxy)benzo[d][1,3]dioxole(1S,3AR,4R,6AR)-5-(4-(1,3-BENZODIOXOL-5-YLOXY)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-1,3-BENZODIOXOLE

Minimized Energy

57.45

Molecular Weight

370.110

Molecular Volume

281.6

Molecular Weight

370.35

Molecule Formula

C20H18O7

Num Macro Chains

Molecular Formula

C20H18O7

Molecular Formula

C20H18O7

Molecular Formula

C20H18O7

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

58.8663

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.68

Admet Ext Hepatotoxic

1.76557

Admet Unknown Alog P98

Molecular Surface Area

318.72

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

64.61

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.108

Admet Ext Ppb Applicability#Md

18.1713

Fda Maximum Daily Dose (Fdamdd)

0.740

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.0088

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.202

Admet Ext Hepatotoxic Applicability#Md

10.7009

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.021775

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.015353

Quantitative Estimate Of Drug Likeness（Qed）

0.823