IngredientID 21615

Homovanillyl alcohol-4-o-glucoside

C15H22O8

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21615
Core Entity Id: 27211
Source Entity Count: 1
Preferred Name: Homovanillyl alcohol-4-o-glucoside
Name En
Pubchem Id: 23815379
Smiles Canonical: COC1=C(C=CC(=C1)CCO)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C15H22O8
Molecular Weight: 330.3330
Inchikey: ZZDVZVBAZHPHLY-UXXRCYHCSA-N
Inchi: InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -1.5913
Num H Donors: 5
Num H Acceptors: 8
Num Rotatable Bonds: 6
Drug Likeness: 0.4220
Polar Surface Area: 128.8400
Molecular Volume: 263.0800
Alogp: -0.6420

Names

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

Name

Homovanillyl alcohol-4-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Homovanillyl alcohol-4-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Homovanillyl alcohol-4-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Homovanillyl alcohol-4-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

荨麻

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hempleaf Nettle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

104380-15-6

Role

alias

Source

HERB_v2

Preferred

Name

104380-15-6

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000695

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_000695

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762894

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040762894

Role

alias

Source

itcmdb_public

Preferred

Name

BRD-K42851803-001-01-8

Role

alias

Source

itcmdb_public

Preferred

Name

BRD-K42851803-001-01-8

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:182888

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:182888

Role

alias

Source

itcmdb_public

Preferred

Name

Homovanillyl alcohol 4-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Homovanillyl alcohol 4-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000481

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000481

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00169449-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00169449-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00169449-02

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00169449-02

Role

alias

Source

HERB_v2

Preferred

Name

NS00097595

Role

alias

Source

HERB_v2

Preferred

Name

NS00097595

Role

alias

Source

itcmdb_public

Preferred

Name

4-(2-hydroxyethyl)-2-methoxyphenyl-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-(2-hydroxyethyl)-2-methoxyphenyl-beta-d-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

山慈菇

Role

TCM_name

Source

TCMBank

Preferred

Name

Cremastra appendiculata

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

Aliases

Additional names normalized into the restored final schema.

荨麻QIAN MAHempleaf Nettle104380-15-6ACon1_000695AKOS040762894BRD-K42851803-001-01-8CHEBI:182888Homovanillyl alcohol 4-O-glucosideMEGxp0_000481NCGC00169449-01NCGC00169449-02NS000975954-(2-hydroxyethyl)-2-methoxyphenyl-beta-D-glucopyranoside山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029520

Tcmid

9624

Pub Chem

23815379

Tcmbank

TCMBANKIN048733TCMBANKIN000404

Etcm Ingredient

Homovanillyl alcohol-4-O-glucoside4-(2-hydroxyethyl)-2-methoxyphenyl-beta-d-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-DB8FE534DFC7ITX-INGREDIENT-379E2432099BITX-INGREDIENT-BDD7CD82037C

Attributes

Merged source attributes and domain-specific metadata.

3.64248

2.04896

2.20528

Bic

0.76605

Cic

0.88107

Phi

6.45073

Sic

0.80522

Log D

-0.642

Sc 0

Sc 1

Sc 2

Alog P

-0.642

Chi 0

16.9828

Chi 1

11.0108

Chi 2

9.37332

In Ch I

InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3/t11-,12-,13+,14-,15-/m1/s1

Mol Wt

330.333

Pmi X

137.528

Energy

22.31

Sc 3 C

Sc 3 P

Smiles

c1(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c(C([H])([H])C([H])([H])O[H])c([H])c1OC([H])([H])[H]

Zagreb

114

37 Flag

Chi 3 C

1.44814

Chi 3 P

8.35095

Chi V 0

12.7009

Chi V 1

7.26382

Chi V 2

5.27394

C Count

Kappa 1

19.3264

Kappa 2

8.90909

Kappa 3

4.54545

Mol Log P

-1.5913

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

78.217

Chi 3 Ch

Dipole X

-3.98412

Dipole Y

1.15588

Dipole Z

0.01636

Iac Mean

1.47605

In Ch Ikey

ZZDVZVBAZHPHLY-UXXRCYHCSA-N

Is Chiral

Tcm Name

荨麻

Chi V 3 C

0.64568

Chi V 3 P

3.72008

Es Sum D O

Es Sum T N

E Adj Equ

295.827

E Adj Mag

398.93

Hba Count

Hbd Count

Iac Total

66.4225

Jurs Rasa

0.53102

Jurs Rncg

0.12751

Jurs Rncs

6.85852

Jurs Rpcg

0.18514

Jurs Rpcs

1.02851

Jurs Rpsa

0.46897

Jurs Sasa

491.668

Jurs Tasa

261.09

Jurs Tpsa

230.579

Num Atoms

Num Bonds

Num Rings

Shadow Xy

87.3964

Shadow Xz

55.4436

Shadow Yz

34.5549

Shadow Nu

2.83849

Tcm Name2

QIAN MA

V Adj Equ

232.192

V Adj Mag

268.078

Mol2 Path

/TCM_database/2007_3d_all/09625.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

4.14843

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

47.587

Es Sum Ss O

16.02

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.2417

Kappa 2 Am

8.13337

Kappa 3 Am

4.05653

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

4.985

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.469

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

1.442

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-169.472

Jurs Dpsa 3

103.552

Jurs Fnsa 1

0.67234

Jurs Fnsa 2

-2.08809

Jurs Fnsa 3

-0.18598

Jurs Fpsa 1

0.32765

Jurs Fpsa 2

0.34014

Jurs Fpsa 3

0.02463

Jurs Pnsa 1

330.57

Jurs Pnsa 2

-1026.64

Jurs Pnsa 3

-91.4378

Jurs Ppsa 1

161.098

Jurs Ppsa 3

12.1146

Jurs Wnsa 1

162.531

Jurs Wnsa 2

-504.768

Jurs Wnsa 3

-44.9571

Jurs Wpsa 1

79.2068

Jurs Wpsa 3

5.95638

Num Pi Bonds

Tcm Name En

Hempleaf Nettle

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

130.867

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

-0.08

Es Sum Ss Nh2

Es Sum Sss Ch

-6.76

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.642

Admet Ext Ppb

-15.4251

Drug Likeness

0.422

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

3.05789

Shadow Xyfrac

0.60463

Shadow Xzfrac

0.64511

Shadow Yzfrac

0.67857

Strain Energy

22.76

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

330.131

Molecular Sasa

516.916

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.6189

Shadow Ylength

9.25447

Shadow Zlength

5.50252

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=CC(=C1)CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Molecular Savol

449.502

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-7.06288

Admet Solubility

-0.361

Canonical Smiles

COC1=C(C=CC(=C1)CCO)OC2C(C(C(C(O2)CO)O)O)O

Herb Alias Names

Homovanillyl alcohol 4-O-glucoside104380-15-6MEGxp0_000481ACon1_000695CHEBI:182888AKOS040762894NCGC00169449-01NCGC00169449-02NS00097595BRD-K42851803-001-01-8

Minimized Energy

-0.45

Molecular Weight

330.130

Molecular Volume

263.08

Molecular Weight

330.33

Num Macro Chains

Molecular Formula

C15H22O8

Molecular Formula

C15H22O8

Molecular Formula

C15H22O8

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

212.251

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.308

Admet Ext Hepatotoxic

-6.37549

Admet Unknown Alog P98

Molecular Surface Area

331.24

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

128.84

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.41

Admet Ext Ppb Applicability#Md

11.5251

Fda Maximum Daily Dose (Fdamdd)

0.005

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.4066

Admet Ext Ppb Applicability#Mdpvalue

0.238158

Molecular Fractional Polar Surface Area

0.388

Admet Ext Hepatotoxic Applicability#Md

9.53191

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.219718

Quantitative Estimate Of Drug Likeness（Qed）

0.422