IngredientID 19567

Futokadsurin c

C21H24O5

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19567
Core Entity Id: 24931
Source Entity Count: 1
Preferred Name: Futokadsurin c
Name En
Pubchem Id: 12302263
Smiles Canonical: CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
Molecular Formula: C21H24O5
Molecular Weight: 356.4180
Inchikey: HSMDOSKNXLVXIP-WVGOSAFVSA-N
Inchi: InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1
Isomeric Smiles: C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
Cas Id
Ob Score: 61.0870
Mol Logp: 4.5173
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 4
Drug Likeness: 0.8060
Polar Surface Area: 46.1500
Molecular Volume: 295.6600
Alogp: 4.1090

Names

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

Name

Futokadsurin C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Futokadsurin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Futokadsurin C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Futokadsurin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Futokadsurin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

海风藤

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI FENG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Kadsura Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(7R,8R,7'S,8'S)-3',4'-dimethoxy-3,4-methylenedioxy-7,7'-epoxylignan

Role

alias

Source

HERB_v2

Preferred

Name

(7R,8R,7'S,8'S)-3',4'-dimethoxy-3,4-methylenedioxy-7,7'-epoxylignan

Role

alias

Source

itcmdb_public

Preferred

Name

5-((2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

852459-91-7

Role

alias

Source

itcmdb_public

Preferred

Name

852459-91-7

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761756

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761756

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65938

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65938

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134438

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134438

Role

alias

Source

HERB_v2

Preferred

Name

futokadsurin c

Role

alias

Source

TCMBank

Preferred

Name

5-[(2S,3S,4R,5R)-5-(3,4-Dimethoxyphenyl)-3,4-Dimethyl-2-Tetrahydrofuranyl]-1,3-Benzodioxole

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-tetrahydrofuranyl]-1,3-benzodioxole

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-[(2s,3s,4r,5r)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-tetrahydrofuranyl]-1,3-benzodioxole

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

114422-19-4

Role

alias

Source

itcmdb_public

Preferred

Name

5-((2S,3S,4R,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL471177

Role

alias

Source

HERB_v2

Preferred

Name

LASQUIM 25

Role

alias

Source

HERB_v2

Preferred

Name

machilin G

Role

alias

Source

HERB_v2

Preferred

Name

Futokadsurin B

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Futokadsurin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(7R,8R,7'S,8'R)-3',4'-methylenedioxy-3,4-dimethoxy-7,7'-epoxylignan

Role

alias

Source

HERB_v2

Preferred

Name

5-((2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65937

Role

alias

Source

HERB_v2

Preferred

Name

Q27134436

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Machilusin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(?)-machilusin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(−)-Machilusin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

日本楠

Role

TCM_name

Source

TCMBank

Preferred

Name

RI BEN NAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Machilus*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,3-Benzodioxole, 5-((2R,3R,4S,5R)-5-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-2-furanyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

5-((2R,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole

Role

alias

Source

itcmdb_public

Preferred

Name

5-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole

Role

alias

Source

HERB_v2

Preferred

Name

61989-57-9

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID60977527

Role

alias

Source

itcmdb_public

Preferred

Name

Machilusin

Role

alias

Source

HERB_v2

Preferred

Name

辛夷

Role

TCM_name

Source

TCMBank

Preferred

Name

Flos Magnoliae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

海风藤HAI FENG TENGKadsura Pepper(7R,8R,7'S,8'S)-3',4'-dimethoxy-3,4-methylenedioxy-7,7'-epoxylignan5-((2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-1,3-benzodioxole5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole852459-91-7AKOS040761756CHEBI:65938Q271344385-[(2S,3S,4R,5R)-5-(3,4-Dimethoxyphenyl)-3,4-Dimethyl-2-Tetrahydrofuranyl]-1,3-Benzodioxole114422-19-45-((2S,3S,4R,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran-2-yl]-1,3-benzodioxole5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxoleCHEMBL471177LASQUIM 25machilin GFutokadsurin B(7R,8R,7'S,8'R)-3',4'-methylenedioxy-3,4-dimethoxy-7,7'-epoxylignan5-((2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxoleCHEBI:65937Q27134436(-)-Machilusin(?)-machilusin(−)-Machilusin日本楠RI BEN NANJapanese Machilus*1,3-Benzodioxole, 5-((2R,3R,4S,5R)-5-(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-2-furanyl)-5-((2R,3R,4S,5R)-5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole5-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2H-1,3-benzodioxole61989-57-9DTXSID60977527Machilusin辛夷Flos Magnoliae1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

114422-19-4

Herb

HBIN026946HBIN010988HBIN026945HBIN034099

Npass

NPC57119NPC64332NPC26544

Tcmid

8038803713288

Tcmsp

MOL000312MOL012136

Sym Map

SMIT02936SMIT15429SMIT12934SMIT15428SMIT16389

Pub Chem

123022631347150849548906104509219548905188429

Tcmbank

TCMBANKIN039900TCMBANKIN004189TCMBANKIN020268TCMBANKIN048626TCMBANKIN060292TCMBANKIN018842

Etcm Ingredient

Futokadsurin CFutokadsurin B(-)-Machilusinmachilin G

Itcmdb Generated

ITX-INGREDIENT-75C0954B8BA7ITX-INGREDIENT-47FAA0A8E4ADITX-INGREDIENT-87DC920C107DITX-INGREDIENT-0151467CA5DEITX-INGREDIENT-E58EC40ADD92ITX-INGREDIENT-193E599AE2CEITX-INGREDIENT-C86531867525

Attributes

Merged source attributes and domain-specific metadata.

3.74832

1.6041

1.68775

Bic

0.73077

Cic

0.95211

Phi

4.81733

Sic

0.79744

Log D

4.109

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.109

Chi 0

18.2588

Chi 1

12.6346

Chi 2

11.141

In Ch I

InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1

Mol Wt

356.4180000000001

Pmi X

111.552

Energy

81.78

Sc 3 C

Sc 3 P

Smiles

CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C

Zagreb

142

37 Flag

Chi 3 C

1.59589

Chi 3 P

10.4736

Chi V 0

15.5219

Chi V 1

8.89585

Chi V 2

6.89096

C Count

Kappa 1

19.3222

Kappa 2

8.16326

Kappa 3

3.56033

Mol Log P

4.517300000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

96.755

Chi 3 Ch

Dipole X

2.47343

Dipole Y

-2.94538

Dipole Z

0.50081

Iac Mean

1.3661

In Ch Ikey

HSMDOSKNXLVXIP-WVGOSAFVSA-N

Is Chiral

Ob Score

61.08761.08716961.08716917

Suppress

Tcm Name

海风藤

Admet Bbb

0.41

Chi V 3 C

0.92834

Chi V 3 P

5.54273

Es Sum D O

Es Sum T N

E Adj Equ

394.108

E Adj Mag

536.955

Hba Count

Hbd Count

Iac Total

68.3054

Jurs Rasa

0.86809

Jurs Rncg

0.17476

Jurs Rncs

1.53549

Jurs Rpcg

0.18323

Jurs Rpcs

9.07258

Jurs Rpsa

0.1319

Jurs Sasa

545.877

Jurs Tasa

473.874

Jurs Tpsa

72.0022

Num Atoms

Num Bonds

Num Rings

Shadow Xy

97.6748

Shadow Xz

61.9224

Shadow Yz

31.5012

Shadow Nu

3.33873

Tcm Name2

HAI FENG TENG

V Adj Equ

285.467

V Adj Mag

339.763

Mol2 Path

/TCM_database/2007_3d_all/08039.mol2

Reference

2537

Chi V 3 Ch

Dipole Mag

3.87864

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

28.542

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

17.6437

Kappa 2 Am

7.09887

Kappa 3 Am

2.9936

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

11.981

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

5.171

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

7.769

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-111.613

Jurs Dpsa 3

52.5295

Jurs Fnsa 1

0.60223

Jurs Fnsa 2

-1.25727

Jurs Fnsa 3

-0.06455

Jurs Fpsa 1

0.39776

Jurs Fpsa 2

0.34426

Jurs Fpsa 3

0.03168

Jurs Pnsa 1

328.745

Jurs Pnsa 2

-686.311

Jurs Pnsa 3

-35.2345

Jurs Ppsa 1

217.132

Jurs Ppsa 3

17.2951

Jurs Wnsa 1

179.454

Jurs Wnsa 2

-374.641

Jurs Wnsa 3

-19.2337

Jurs Wpsa 1

118.527

Jurs Wpsa 3

9.44098

Num Pi Bonds

Tcm Name En

Kadsura Pepper

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

44.65

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

0.277

Es Sum Ss Nh2

Es Sum Sss Ch

0.59

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.109

Admet Ext Ppb

3.42527

Drug Likeness

0.806

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

4.52788

Shadow Xyfrac

0.62538

Shadow Xzfrac

0.65251

Shadow Yzfrac

0.6734

Strain Energy

45.57

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

356.162

Molecular Sasa

564.617

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.7999

Shadow Ylength

8.7744

Shadow Zlength

5.33134

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C

Molecular Savol

491.931

Molecule Weight

356.45

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

1.72856

Admet Solubility

-5.511

Canonical Smiles

CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C

Herb Alias Names

852459-91-75-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxoleCHEBI:65938(7R,8R,7'S,8'S)-3',4'-dimethoxy-3,4-methylenedioxy-7,7'-epoxylignan5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole5-((2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole5-((2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-1,3-benzodioxoleAKOS040761756Q27134438

Minimized Energy

36.21

Molecular Weight

356.160

Molecular Volume

295.66

Molecular Weight

356.4 g/mol

Molecule Formula

C21H24O5

Num Macro Chains

Molecular Formula

C21H24O5

Molecular Formula

C21H24O5

Molecular Formula

C21H24O5

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2936.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

46.8049

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.692

Admet Ext Hepatotoxic

-1.66327

Admet Unknown Alog P98

Molecular Surface Area

361.49

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

46.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.082

Admet Ext Ppb Applicability#Md

9.0018

Fda Maximum Daily Dose (Fdamdd)

0.313

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.6468

Admet Ext Ppb Applicability#Mdpvalue

0.996717

Molecular Fractional Polar Surface Area

0.127

Admet Ext Hepatotoxic Applicability#Md

10.2238

Admet Ext Cyp2 D6 Applicability#Mdpvalue

6.4e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.05411

Quantitative Estimate Of Drug Likeness（Qed）

0.806