IngredientID 6292

4'-o-methylhinokiresinol

C18H18O2

Relationship Network

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6292
Core Entity Id: 10175
Source Entity Count: 1
Preferred Name: 4'-o-methylhinokiresinol
Name En
Pubchem Id: 23626544
Smiles Canonical: COC1=CC=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O
Molecular Formula: C18H18O2
Molecular Weight: 266.3400
Inchikey: MTYGOTBQCBXZQD-IJVDHGTGSA-N
Inchi: InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-/t15-/m1/s1
Isomeric Smiles: COC1=CC=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O
Cas Id: 79004-25-4
Ob Score: 43.4720
Mol Logp: 4.3838
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 5
Drug Likeness: 0.8140
Polar Surface Area: 29.4600
Molecular Volume: 228.0900
Alogp: 4.3310

Names

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

Name

4'-o-methylhinokiresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4'-o-methylhinokiresinol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4'-o-methylhinokiresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(Z,1R)-3-(4-Methoxyphenyl)-1-Vinylprop-2-Enyl]Phenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-[(Z,1R)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(Z,1R)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-[(z,1r)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-[(z,1r)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

4'-O-methylnyasol

Role

alias

Source

HERB_v2

Preferred

Name

4'-O-methylnyasol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(1-ethenyl-3-(4-methoxyphenyl)prop-2-en-1-yl)phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(1-ethenyl-3-(4-methoxyphenyl)prop-2-en-1-yl)phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol

Role

alias

Source

TCMBank

Preferred

Name

4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(Z,1R)-3-(4-methoxyphenyl)-1-vinyl-prop-2-enyl]phenol

Role

alias

Source

TCMBank

Preferred

Name

79004-25-4

Role

alias

Source

HERB_v2

Preferred

Name

79004-25-4

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761153

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761153

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1078282

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1078282

Role

alias

Source

itcmdb_public

Preferred

Name

FS-6875

Role

alias

Source

HERB_v2

Preferred

Name

FS-6875

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8426

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8426

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL805124

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL805124

Role

alias

Source

HERB_v2

Preferred

Name

Monomethyl-Cis-Hinokiresinol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Monomethyl-cis-hinokiresinol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

monomethyl-cis-hinokiresinol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-[(1Z)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol

Role

alias

Source

SymMap_v2

Preferred

Name

4-[(Z)-1-Vinyl-3-(4-methoxyphenyl)-2-propenyl]phenol

Role

alias

Source

SymMap_v2

Preferred

Name

AC1NSYIV

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL7864584

Role

alias

Source

SymMap_v2

Preferred

Name

知母

Role

TCM_name

Source

TCMBank

Preferred

Name

Anemarrhena asphodeloides

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.清热泻火药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and fire-purging medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4-[(Z,1R)-3-(4-Methoxyphenyl)-1-Vinylprop-2-Enyl]Phenol4'-O-methylnyasol4-(1-ethenyl-3-(4-methoxyphenyl)prop-2-en-1-yl)phenol4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol4-[(Z,1R)-3-(4-methoxyphenyl)-1-vinyl-prop-2-enyl]phenol79004-25-4AKOS040761153CHEMBL1078282FS-6875HY-N8426SCHEMBL805124Monomethyl-Cis-Hinokiresinol4-[(1Z)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol4-[(Z)-1-Vinyl-3-(4-methoxyphenyl)-2-propenyl]phenolAC1NSYIVSCHEMBL7864584知母Anemarrhena asphodeloides2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

79004-25-4

Herb

HBIN010786HBIN010936HBIN035683

Npass

NPC201959NPC136244

Tcmid

146192549114918

Tcmsp

MOL009637

Sym Map

SMIT10737SMIT18879SMIT16754

Tcm Id

7759

Pub Chem

236265445319736

Tcmbank

TCMBANKIN018329TCMBANKIN024570TCMBANKIN061819TCMBANKIN029210TCMBANKIN054192

Etcm Ingredient

4-[(Z,1R)-3-(4-methoxyphenyl)-1-vinylprop-2-enyl]phenolMonomethyl-cis-hinokiresinol

Itcmdb Generated

ITX-INGREDIENT-B45576AC931DITX-INGREDIENT-44D2E69DAF7FITX-INGREDIENT-0ADB7A8605A0ITX-INGREDIENT-D68D3B216929

Attributes

Merged source attributes and domain-specific metadata.

3.02192

2.11097

2.14722

Bic

0.62205

Cic

1.3

Phi

4.88018

Sic

0.6992

Log D

4.33

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.331

Chi 0

14.372

Chi 1

9.72387

Chi 2

8.06063

In Ch I

InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-/t15-/m1/s1

Mol Wt

266.34

Pmi X

55.5304

Cas Id

79004-25-4

Energy

37.78

Sc 3 C

Sc 3 P

Smiles

COC1=CC=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O

Zagreb

37 Flag

Chi 3 C

1.03025

Chi 3 P

6.74093

Chi V 0

11.4908

Chi V 1

6.46431

Chi V 2

4.48529

C Count

Kappa 1

16.3719

Kappa 2

8.44444

Kappa 3

5.05785

Mol Log P

4.383800000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

83.464

Chi 3 Ch

Dipole X

2.57975

Dipole Y

0.63785

Dipole Z

0.11121

Iac Mean

1.24484

In Ch Ikey

MTYGOTBQCBXZQD-IJVDHGTGSA-N

Is Chiral

Ob Score

43.47243.4720379343.472038

Suppress

Tcm Name

块根垂头菊

Admet Bbb

0.714

Chi V 3 C

0.43125

Chi V 3 P

3.14373

Es Sum D O

Es Sum T N

E Adj Equ

236.535

E Adj Mag

310.764

Hba Count

Hbd Count

Iac Total

47.3039

Jurs Rasa

0.83794

Jurs Rncg

0.25271

Jurs Rncs

13.2678

Jurs Rpcg

0.35857

Jurs Rpcs

2.42492

Jurs Rpsa

0.16205

Jurs Sasa

468.098

Jurs Tasa

392.239

Jurs Tpsa

75.8595

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.4454

Shadow Xz

56.108

Shadow Yz

25.6768

Shadow Nu

3.31739

Tcm Name2

KUAI GEN CHUI TOU JU

V Adj Equ

193.859

V Adj Mag

226.477

Mol2 Path

/TCM_database/2003_3d_all/5785.mol2

Reference

773

Chi V 3 Ch

Dipole Mag

2.65976

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.312

Es Sum Ss O

5.132

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.2533

Kappa 2 Am

6.84777

Kappa 3 Am

3.91485

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

15.06

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

3.329

Es Sum Aas N

Es Sum D Ch2

3.865

Es Sum Dds N

Es Sum Ds Ch

6.02

Es Sum Dss C

Es Sum S Ch3

1.656

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-301.928

Jurs Dpsa 3

47.9326

Jurs Fnsa 1

0.8225

Jurs Fnsa 2

-1.1746

Jurs Fnsa 3

-0.09433

Jurs Fpsa 1

0.17749

Jurs Fpsa 2

0.03693

Jurs Fpsa 3

0.00807

Jurs Pnsa 1

385.013

Jurs Pnsa 2

-549.824

Jurs Pnsa 3

-44.1534

Jurs Ppsa 1

83.085

Jurs Ppsa 3

3.77915

Jurs Wnsa 1

180.224

Jurs Wnsa 2

-257.372

Jurs Wnsa 3

-20.6681

Jurs Wpsa 1

38.8919

Jurs Wpsa 3

1.76901

Num Pi Bonds

Tcm Name En

Root-tuber Cremanthodium

Level1 Name

2.清热药(64-64)

Level2 Name

1.清热泻火药(13-13)

Admet Psa 2 D

29.745

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

0.122

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.331

Admet Ext Ppb

2.50485

Drug Likeness

0.814

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

3.30048

Shadow Xyfrac

0.64097

Shadow Xzfrac

0.66529

Shadow Yzfrac

0.68724

Strain Energy

31.34

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

266.131

Molecular Sasa

492.408

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.7265

Shadow Ylength

7.41005

Shadow Zlength

5.04205

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and fire-purging medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC=C(C=C1)/C=C\[C@@H](C=C)C2=CC=C(C=C2)O

Molecular Savol

435.023

Molecule Weight

266.36

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.98619

Admet Solubility

-4.338

Canonical Smiles

COC1=CC=C(C=C1)C=CC(C=C)C2=CC=C(C=C2)O

Minimized Energy

6.44

Molecular Weight

266.130

Molecular Volume

228.09

Molecular Weight

266.33

Num Macro Chains

Molecular Formula

C18H18O2

Molecular Formula

C18H18O2

Molecular Formula

C18H18O2

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

58.1836

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.573

Admet Ext Hepatotoxic

-7.61635

Admet Unknown Alog P98

Molecular Surface Area

290.27

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

29.46

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.118

Admet Ext Ppb Applicability#Md

10.226

Fda Maximum Daily Dose (Fdamdd)

0.943

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.2699

Admet Ext Ppb Applicability#Mdpvalue

0.841201

Molecular Fractional Polar Surface Area

0.101

Admet Ext Hepatotoxic Applicability#Md

10.7386

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.077718

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.013764

Quantitative Estimate Of Drug Likeness（Qed）

0.814