IngredientID 32963

Secoisolariciresinol

C20H26O6

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Herb: 12Ingredient: 1Target: 16Links: 31

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32963
Core Entity Id: 39831
Source Entity Count: 1
Preferred Name: Secoisolariciresinol
Name En
Pubchem Id: 65373
Smiles Canonical: COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
Molecular Formula: C20H26O6
Molecular Weight: 362.4220
Inchikey: PUETUDUXMCLALY-HOTGVXAUSA-N
Inchi: InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
Isomeric Smiles: COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O
Cas Id: 29388-59-8
Ob Score: 5.9950
Mol Logp: 2.1172
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 9
Drug Likeness: 0.5450
Polar Surface Area: 68.1500
Molecular Volume: 288.4600
Alogp: 2.8430

Names

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

Name

(?)-Secoisolariciresinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(-)-Secoisolariciresinol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(-)-secoiso-lariciresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(-)-secoisolariciresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Secoisolariciresinol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Secoisolariciresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

檀香

Role

TCM_name

Source

TCMBank

Preferred

Name

沙棘

Role

TCM_name

Source

TCMBank

Preferred

Name

TAN XIANG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

sea-buckthorn

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Secoisolariciresinol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol

Role

alias

Source

HERB_v2

Preferred

Name

(2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

Role

alias

Source

HERB_v2

Preferred

Name

1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-

Role

alias

Source

itcmdb_public

Preferred

Name

1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-

Role

alias

Source

HERB_v2

Preferred

Name

29388-59-8

Role

alias

Source

itcmdb_public

Preferred

Name

29388-59-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65004

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65004

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL368347

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL368347

Role

alias

Source

HERB_v2

Preferred

Name

M8QRJ7JEJH

Role

alias

Source

itcmdb_public

Preferred

Name

M8QRJ7JEJH

Role

alias

Source

HERB_v2

Preferred

Name

Secoisolariciresinol

Role

alias

Source

HERB_v2

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(?)-Secoisolariciresinol(-)-Secoisolariciresinol(-)-secoiso-lariciresinol檀香沙棘TAN XIANGsea-buckthorn(2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-29388-59-8CHEBI:65004CHEMBL368347M8QRJ7JEJH5.理气药(22-22)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinalqi-regulating medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

29388-59-8

Herb

HBIN043565HBIN043566

Npass

NPC57863NPC85488

Tcmid

1960339911

Tcmsp

MOL001938

Sym Map

SMIT04275SMIT17639SMIT19940

Tcm Id

23665

Pub Chem

65373

Tcmbank

TCMBANKIN013877TCMBANKIN038124TCMBANKIN039222TCMBANKIN048906

Etcm Ingredient

(-)-SecoisolariciresinolSecoisolariciresinol

Itcmdb Generated

ITX-INGREDIENT-407F8552777CITX-INGREDIENT-6CE005728D65ITX-INGREDIENT-803E405532F1ITX-INGREDIENT-A09F0EC2A952ITX-INGREDIENT-E37475F07C6FITX-INGREDIENT-E618E6170ABAITX-INGREDIENT-F8143170E72B

Attributes

Merged source attributes and domain-specific metadata.

3.392743.52385

1.649712.0869

1.7192.17328

Bic

0.672570.69856

Cic

1.121.30769

Phi

5.831217.71185

Sic

0.721790.75882

Log D

2.8433.599

Sc 0

2526

Sc 1

Sc 2

3637

Type

Other ingredients

Alog P

2.8433.61

Chi 0

17.811219.1041

Chi 1

12.100912.5151

Chi 2

10.457410.5718

In Ch I

InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

Mol Wt

362.4220000000001

Pmi X

131.495134.436285.241

Cas Id

29388-59-8

Energy

38.5644.6354.58

Sc 3 C

Sc 3 P

4648

Smiles

c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]2([H])C([H])([H])OC([H])([H])[C@]2([H])C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])c([H])c([H])c1O[H]c1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])C([H])([H])O[H])c([H])c1[H]c1([H])c(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])O[H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])C([H])([H])O[H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]

Zagreb

126128

37 Flag

Chi 3 C

1.54631

Chi 3 P

8.978499.07956

Chi V 0

14.566415.0526

Chi V 1

8.398818.45391

Chi V 2

6.305956.47826

C Count

Kappa 1

19.753122.2908

Kappa 2

11.11119.27392

Kappa 3

5.041666.26086

Mol Log P

2.117200000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

95.20298.713

Chi 3 Ch

Dipole X

0.130381.245141.27357

Dipole Y

-0.52319-0.742510.61868

Dipole Z

0.053080.19331.11336

Iac Mean

1.368031.38967

In Ch Ikey

PUETUDUXMCLALY-HOTGVXAUSA-N

Is Chiral

Ob Score

5.9955.995328718

Suppress

Tcm Name

樗叶花椒檀香沙棘牛蒡子

Admet Bbb

-0.121-0.875

Chi V 3 C

0.81598

Chi V 3 P

4.619734.81457

Es Sum D O

Es Sum T N

E Adj Equ

339.036345.371

E Adj Mag

444.235459.5

Hba Count

Hbd Count

Iac Total

67.033572.2631

Jurs Rasa

0.64040.655240.70287

Jurs Rncg

0.153740.17595

Jurs Rncs

5.007725.052525.46896

Jurs Rpcg

0.175320.17741

Jurs Rpcs

1.11411.242661.35509

Jurs Rpsa

0.297120.344750.35959

Jurs Sasa

547.399568.752580.43

Jurs Tasa

371.709372.675384.751

Jurs Tpsa

162.648196.077208.721

Num Atoms

2526

Num Bonds

Num Rings

Shadow Xy

100.08101.331104.086

Shadow Xz

50.710961.264461.7547

Shadow Yz

31.820632.535738.7483

Shadow Nu

3.426723.471323.50481

Tcm Name2

Sarcomelicope megistophylla

V Adj Equ

265.211271.591

V Adj Mag

310.764

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/牛蒡子/structure/(-)-secoiso-lariciresinol.mol2/TCM_database/2007_3d_all/19618.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/(-)-secoisolariciresinol.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/Secoisolariciresinol.mol2

Reference

660, 3965, 4154, 4347, 4530, 4661, 4691, 5407, 5408

Chi V 3 Ch

Dipole Mag

1.280361.364351.47516

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.46439.075

Es Sum Ss O

10.24116.094

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.043720.5112

Kappa 2 Am

8.079269.77556

Kappa 3 Am

4.261085.34807

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

10.1310.962

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.6853.549

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

2.9663.108

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-123.279-179.979-217.573

Jurs Dpsa 3

74.993588.514792.9388

Jurs Fnsa 1

0.61260.655030.69127

Jurs Fnsa 2

-1.32563-1.68723-1.78055

Jurs Fnsa 3

-0.11645-0.13942-0.14226

Jurs Fpsa 1

0.308720.344960.38739

Jurs Fpsa 2

0.182320.203720.23151

Jurs Fpsa 3

0.016210.017860.02055

Jurs Pnsa 1

335.339380.204393.163

Jurs Pnsa 2

-1012.69-725.647-979.313

Jurs Pnsa 3

-63.7433-79.2939-82.5718

Jurs Ppsa 1

175.59200.225212.06

Jurs Ppsa 3

10.366911.25029.22088

Jurs Wnsa 1

183.564220.682223.612

Jurs Wnsa 2

-397.219-568.422-575.971

Jurs Wnsa 3

-34.893-45.0986-47.9271

Jurs Wpsa 1

116.081116.21799.867

Jurs Wpsa 3

5.24446.017286.15836

Num Pi Bonds

Tcm Name En

Arctium lappaTAN XIANGsea-buckthorn

Level1 Name

1.解表药(28-28)5.理气药(22-22)9.化痰止咳平喘药(34-34)

Level2 Name

1.温化寒痰药(8-8)2.发散风热药(12-12)

Admet Psa 2 D

101.12268.421

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

0.9113.193

Es Sum Ss Nh2

Es Sum Sss Ch

-0.3450.794

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.8433.61

Admet Ext Ppb

-1.060590.038032

Drug Likeness

0.545

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

2426

Num Ring Bonds

1217

Organic Count

2526

Rad Of Gyration

3.231564.142854.19664

Shadow Xyfrac

0.549750.671850.68227

Shadow Xzfrac

0.681070.68290.7006

Shadow Yzfrac

0.729020.729380.75091

Strain Energy

35.3736.0837.35

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

344.162362.173

Molecular Sasa

569.788597.045

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.74917.670817.8028

Shadow Ylength

11.5598.342488.76718

Shadow Zlength

4.595945.07955.09049

Level1 Name En

cough-suppressing and panting-calming medicinalexterior-releasing medicinalqi-regulating medicinal

Level2 Name En

cold-phlegm resolving and warming medicinalwind-heat dispersing

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O

Molecular Savol

496.752520.065

Molecule Weight

362.46

Num Atom Classes

1326

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.743-2.03208

Admet Solubility

-2.46-3.883

Canonical Smiles

COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O

Herb Alias Names

29388-59-8(-)-Secoisolariciresinol(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diolM8QRJ7JEJH1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3R)-CHEMBL368347CHEBI:65004(2R,3R)-2,3-bis(4-hydroxy-3-methoxybenzyl)butane-1,4-diol(2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol

Minimized Energy

19.212.487.28

Molecular Weight

362.170

Molecular Volume

288.46300.46306.29

Molecular Weight

344.402362.417

Num Macro Chains

Molecular Formula

C20H26O6

Molecular Formula

C20H24O5C20H26O6

Molecular Formula

C20H26O6

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

2526

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

105.747170.719

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.663-4.466

Admet Ext Hepatotoxic

-3.45788-3.58297

Admet Unknown Alog P98

Molecular Surface Area

356.55386.62

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

68.1599.38

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.1850.285

Admet Ext Ppb Applicability#Md

9.866199.93796

Fda Maximum Daily Dose (Fdamdd)

0.090

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.998115.8707

Admet Ext Ppb Applicability#Mdpvalue

0.9183180.932288

Molecular Fractional Polar Surface Area

0.1910.257

Admet Ext Hepatotoxic Applicability#Md

10.54769.96617

Admet Ext Cyp2 D6 Applicability#Mdpvalue

02e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0236130.096786

Quantitative Estimate Of Drug Likeness（Qed）

0.545