IngredientID 19565

Futokadsurin a

C21H26O5

Relationship Network

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Herb: 4Ingredient: 1Target: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19565
Core Entity Id: 24929
Source Entity Count: 1
Preferred Name: Futokadsurin a
Name En
Pubchem Id: 9548904
Smiles Canonical: CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C
Molecular Formula: C21H26O5
Molecular Weight: 358.4340
Inchikey: YPQNDHHCUQGPFN-IRTBSJMASA-N
Inchi: InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C
Cas Id
Ob Score
Mol Logp: 4.5028
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.8530
Polar Surface Area: 57.1500
Molecular Volume: 299.7800
Alogp: 4.0830

Names

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

Name

Futokadsurin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Futokadsurin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Futokadsurin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Futokadsurin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Futokadsurin a

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

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

4-[rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65936

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:65936

Role

alias

Source

HERB_v2

Preferred

Name

Q27134435

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134435

Role

alias

Source

HERB_v2

Preferred

Name

rel-(7S,8S,7'R,8'S)-3,4,3'-trimethoxy-4'-hydroxy-7,7'-epoxylignan

Role

alias

Source

HERB_v2

Preferred

Name

rel-(7S,8S,7'R,8'S)-3,4,3'-trimethoxy-4'-hydroxy-7,7'-epoxylignan

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-nectandrin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(−)-Nectandrin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

nectandrin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

短蒟

Role

TCM_name

Source

TCMBank

Preferred

Name

肉豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

DUAN JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Globular Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Myristica fragrans

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran

Role

alias

Source

itcmdb_public

Preferred

Name

4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040739321

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:182462

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL444025

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-008482

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00386034-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00386034-01_C21H26O5_4-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL13506024

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL893331

Role

alias

Source

HERB_v2

Preferred

Name

14.收涩药(17-17)

Role

level1_name

Source

TCMBank

Preferred

Name

astringent medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.歛肺涩肠(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

lung-intestine astringent medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

海风藤HAI FENG TENGKadsura Pepper4-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol4-[rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenolCHEBI:65936Q27134435rel-(7S,8S,7'R,8'S)-3,4,3'-trimethoxy-4'-hydroxy-7,7'-epoxylignan(-)-nectandrin a(−)-Nectandrin Anectandrin A短蒟肉豆蔻DUAN JUGlobular PepperMyristica fragrans2-(3-Methoxy-4-hydroxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenolAKOS040739321CHEBI:182462CHEMBL444025Compound NP-008482NCGC00386034-01NCGC00386034-01_C21H26O5_4-[5-(3,4-Dimethoxyphenyl)-3,4-dimethyltetrahydro-2-furanyl]-2-methoxyphenolSCHEMBL13506024SCHEMBL89333114.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026944HBIN036513HBIN036514

Npass

NPC99707NPC21867NPC55548

Tcmid

80361531025439

Sym Map

SMIT15427

Pub Chem

95489041006696513939326

Tcmbank

TCMBANKIN005146TCMBANKIN005643TCMBANKIN032393TCMBANKIN060289

Etcm Ingredient

Futokadsurin Anectandrin A

Itcmdb Generated

ITX-INGREDIENT-9D1FB65228A0ITX-INGREDIENT-C3BEBFC34550ITX-INGREDIENT-17856CE07768ITX-INGREDIENT-B41C42C22920ITX-INGREDIENT-EEDB892592CA

Attributes

Merged source attributes and domain-specific metadata.

3.45949

1.83702

1.92519

Bic

0.68

Cic

1.24094

Phi

5.74875

Sic

0.73599

Log D

4.082

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.083

Chi 0

18.8446

Chi 1

12.4939

Chi 2

10.9102

In Ch I

InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1

Mol Wt

358.4340000000001

Pmi X

156.601

Energy

63.5

Sc 3 C

Sc 3 P

Smiles

CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)Cc1([H])c([C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3[H])O2)c([H])c([H])c(O[H])c1OC([H])([H])[H]

Zagreb

136

37 Flag

Chi 3 C

1.7261

Chi 3 P

10.0919

Chi V 0

15.8537

Chi V 1

8.74024

Chi V 2

6.74122

C Count

Kappa 1

20.727

Kappa 2

Kappa 3

4.22448

Mol Log P

4.502800000000004

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

99.145

Chi 3 Ch

Dipole X

1.61652

Dipole Y

-2.1952

Dipole Z

0.71924

Iac Mean

1.35313

In Ch Ikey

YPQNDHHCUQGPFN-IRTBSJMASA-N

Is Chiral

Suppress

Tcm Name

海风藤

Admet Bbb

0.213

Chi V 3 C

0.95475

Chi V 3 P

5.34608

Es Sum D O

Es Sum T N

E Adj Equ

372.738

E Adj Mag

505.754

Hba Count

Hbd Count

Iac Total

70.3631

Jurs Rasa

0.7996

Jurs Rncg

0.1704

Jurs Rncs

2.1179

Jurs Rpcg

0.14681

Jurs Rpcs

0.99285

Jurs Rpsa

0.20039

Jurs Sasa

572.097

Jurs Tasa

457.451

Jurs Tpsa

114.646

Num Atoms

Num Bonds

Num Rings

Shadow Xy

103.226

Shadow Xz

55.7075

Shadow Yz

34.399

Shadow Nu

3.38028

Tcm Name2

HAI FENG TENG

V Adj Equ

278.585

V Adj Mag

325.212

Mol2 Path

/TCM_database/2007_3d_all/08037.mol2

Reference

2537

Chi V 3 Ch

Dipole Mag

2.81945

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.841

Es Sum Ss O

22.429

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.0142

Kappa 2 Am

7.86085

Kappa 3 Am

3.57095

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

11.3

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

4.058

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

9.197

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-126.24

Jurs Dpsa 3

62.0745

Jurs Fnsa 1

0.61033

Jurs Fnsa 2

-1.30718

Jurs Fnsa 3

-0.08805

Jurs Fpsa 1

0.38966

Jurs Fpsa 2

0.27906

Jurs Fpsa 3

0.02045

Jurs Pnsa 1

349.168

Jurs Pnsa 2

-747.832

Jurs Pnsa 3

-50.3716

Jurs Ppsa 1

222.929

Jurs Ppsa 3

11.7028

Jurs Wnsa 1

199.758

Jurs Wnsa 2

-427.833

Jurs Wnsa 3

-28.8175

Jurs Wpsa 1

127.537

Jurs Wpsa 3

6.69515

Num Pi Bonds

Tcm Name En

Kadsura Pepper

Level1 Name

14.收涩药(17-17)

Level2 Name

2.歛肺涩肠(8-8)

Admet Psa 2 D

56.535

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

0.506

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.083

Admet Ext Ppb

-0.400313

Drug Likeness

0.853

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

3.78893

Shadow Xyfrac

0.61929

Shadow Xzfrac

0.66541

Shadow Yzfrac

0.6976

Strain Energy

46.08

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

358.178

Molecular Sasa

576.954

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.8224

Shadow Ylength

9.90841

Shadow Zlength

4.97662

Level1 Name En

astringent medicinal

Level2 Name En

lung-intestine astringent medicinal

Admet Bbb Level

Isomeric Smiles

C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C

Molecular Savol

501.513

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.562328

Admet Solubility

-4.879

Canonical Smiles

CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC)OC)C

Herb Alias Names

CHEBI:65936rel-(7S,8S,7'R,8'S)-3,4,3'-trimethoxy-4'-hydroxy-7,7'-epoxylignan4-[rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-2-methoxyphenol4-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol4-((2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenol4-(rel-(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenolQ27134435

Minimized Energy

17.42

Molecular Weight

358.180

Molecular Volume

299.78

Molecular Weight

358.428

Molecule Formula

C21H26O5

Num Macro Chains

Molecular Formula

C21H26O5

Molecular Formula

C21H26O5

Molecular Formula

C21H26O5

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

76.2757

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.915

Admet Ext Hepatotoxic

-3.4166

Admet Unknown Alog P98

Molecular Surface Area

382.54

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

57.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.132

Admet Ext Ppb Applicability#Md

9.37565

Fda Maximum Daily Dose (Fdamdd)

0.192

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.5354

Admet Ext Ppb Applicability#Mdpvalue

0.985416

Molecular Fractional Polar Surface Area

0.149

Admet Ext Hepatotoxic Applicability#Md

10.2061

Admet Ext Cyp2 D6 Applicability#Mdpvalue

8.4e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.056445

Quantitative Estimate Of Drug Likeness（Qed）

0.853