IngredientID 725

2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol

C29H28O5

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 725
Core Entity Id: 3999
Source Entity Count: 1
Preferred Name: 2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol
Name En
Pubchem Id: 11282492
Smiles Canonical: COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O
Molecular Formula: C29H28O5
Molecular Weight: 456.5380
Inchikey: DSCBUYFNNVREGM-UHFFFAOYSA-N
Inchi: InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3
Isomeric Smiles: COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O
Cas Id
Ob Score: 1.2689
Mol Logp: 5.4844
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 8
Drug Likeness: 0.2820
Polar Surface Area: 90.1500
Molecular Volume: 363.9200
Alogp: 7.2250

Names

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

Name

2,4-Bis(4-Hydroxybenzyl)-3-[2-(3-Hydroxyphenyl)Ethyl]-5-Methoxy-Phenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2,4-bis(4-hydroxybenzyl)-3-[2-(3-hydroxyphenyl)ethyl]-5-methoxy-phenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol

Role

alias

Source

HERB_v2

Preferred

Name

2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl

Role

alias

Source

HERB_v2

Preferred

Name

3,3'-dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50160802

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50160802

Role

alias

Source

itcmdb_public

Preferred

Name

C29H28O5

Role

alias

Source

HERB_v2

Preferred

Name

C29H28O5

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL182868

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL182868

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-dihy-droxy-2',6'-bis(p-hydroxybenzyl)-5-methoxybibenzyl

Role

preferred

Source

TCMBank

Preferred

Yes

Name

山慈菇

Role

TCM_name

Source

TCMBank

Preferred

Name

Pleione yunnanensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Asarum sagittarioides

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

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol3,3'-dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzylBDBM50160802C29H28O5CHEMBL1828683,3'-dihy-droxy-2',6'-bis(p-hydroxybenzyl)-5-methoxybibenzyl山慈菇Pleione yunnanensisAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004295HBIN007171

Npass

NPC254000

Tcmid

2456

Tcmsp

MOL005765

Sym Map

SMIT07477

Tcm Id

8360

Pub Chem

11282492

Tcmbank

TCMBANKIN035598TCMBANKIN023597TCMBANKIN061433

Itcmdb Generated

ITX-INGREDIENT-EE87A163FFB7ITX-INGREDIENT-C7E2111A14D4

Attributes

Merged source attributes and domain-specific metadata.

3.27911

1.75459

1.7955

Bic

0.58402

Cic

1.80835

Phi

7.52505

Sic

0.64454

Log D

7.207

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

7.225

Chi 0

24.0788

Chi 1

16.4231

Chi 2

14.8112

In Ch I

InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3

Mol Wt

456.5380000000002

Pmi X

838.76

Energy

114.83

Sc 3 C

Sc 3 P

Smiles

c1(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c(O[H])c2[H])c(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c(O[H])c([H])c(OC([H])([H])[H])c1C([H])([H])c(c([H])c([H])c(O[H])c4[H])c4[H]

Zagreb

176

37 Flag

Chi 3 C

2.28901

Chi 3 P

12.0703

Chi V 0

19.0311

Chi V 1

11.1696

Chi V 2

8.38996

C Count

Kappa 1

27.046

Kappa 2

12.9919

Kappa 3

7.51337

Mol Log P

5.484400000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

133.11

Chi 3 Ch

Dipole X

1.7359

Dipole Y

-1.54804

Dipole Z

-0.013

Iac Mean

1.32359

In Ch Ikey

DSCBUYFNNVREGM-UHFFFAOYSA-N

Is Chiral

Ob Score

1.2689222131.269

Suppress

Tcm Name

白及

Chi V 3 C

0.9658

Chi V 3 P

6.03162

Es Sum D O

Es Sum T N

E Adj Equ

523.672

E Adj Mag

680.587

Hba Count

Hbd Count

Iac Total

82.0631

Jurs Rasa

0.73725

Jurs Rncg

0.14113

Jurs Rncs

7.28887

Jurs Rpcg

0.19478

Jurs Rpcs

1.36434

Jurs Rpsa

0.26274

Jurs Sasa

706.308

Jurs Tasa

520.731

Jurs Tpsa

185.577

Num Atoms

Num Bonds

Num Rings

Shadow Xy

136.946

Shadow Xz

54.8976

Shadow Yz

42.3665

Shadow Nu

5.59282

Tcm Name2

Pleione yunnanensis

V Adj Equ

396.712

V Adj Mag

459.5

Mol2 Path

/TCM_database/7.止血药(25-26)/3.收敛止血药(9-9)/白及/3D/3,3'-dihy-droxy-2',6'-bis(p-hydroxybenzyl)-5-methoxybibenzyl.mol2

Chi V 3 Ch

Dipole Mag

2.32592

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

40.199

Es Sum Ss O

5.672

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

23.8253

Kappa 2 Am

10.7387

Kappa 3 Am

5.9846

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

22.879

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

7.119

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.591

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-454.637

Jurs Dpsa 3

87.5088

Jurs Fnsa 1

0.82184

Jurs Fnsa 2

-2.10149

Jurs Fnsa 3

-0.11655

Jurs Fpsa 1

0.17815

Jurs Fpsa 2

0.07407

Jurs Fpsa 3

0.00734

Jurs Pnsa 1

580.472

Jurs Pnsa 2

-1484.3

Jurs Pnsa 3

-82.3185

Jurs Ppsa 1

125.835

Jurs Ppsa 3

5.19032

Jurs Wnsa 1

409.992

Jurs Wnsa 2

-1048.37

Jurs Wnsa 3

-58.1422

Jurs Wpsa 1

88.8783

Jurs Wpsa 3

3.66596

Num Pi Bonds

Tcm Name En

Bletilla striata

Level1 Name

7.止血药(25-26)

Level2 Name

3.收敛止血药(9-9)

Admet Psa 2 D

92.192

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

2.371

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

7.225

Admet Ext Ppb

-0.775317

Drug Likeness

0.282

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

4.64072

Shadow Xyfrac

0.48291

Shadow Xzfrac

0.83912

Shadow Yzfrac

0.83555

Strain Energy

101.49

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

456.194

Molecular Sasa

717.353

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.1285

Shadow Ylength

14.8251

Shadow Zlength

3.42018

Level1 Name En

hemostatic medicinal

Level2 Name En

astringent hemostatic medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O

Molecular Savol

632.285

Molecule Weight

456.57

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.709178

Admet Solubility

-6.323

Canonical Smiles

COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC=C3)O)CC4=CC=C(C=C4)O

Herb Alias Names

CHEMBL182868C29H28O5BDBM501608023,3'-dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl2,4-Bis-(4-hydroxy-benzyl)-3-[2-(3-hydroxy-phenyl)-ethyl]-5-methoxy-phenol

Minimized Energy

13.34

Molecular Volume

363.92

Molecular Weight

456.53

Num Macro Chains

Molecular Formula

C29H28O5

Molecular Formula

C29H28O5

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

164.688

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-7.656

Admet Ext Hepatotoxic

-0.331836

Admet Unknown Alog P98

Molecular Surface Area

462.56

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

90.15

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.229

Admet Ext Ppb Applicability#Md

11.0754

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.9798

Admet Ext Ppb Applicability#Mdpvalue

0.44762

Molecular Fractional Polar Surface Area

0.194

Admet Ext Hepatotoxic Applicability#Md

11.1108

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2.8e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.004332