IngredientID 5714

Isoviolanthin

C15H10O4

Relationship Network

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Herb: 10Ingredient: 1Target: 15Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5714
Core Entity Id: 9540
Source Entity Count: 1
Preferred Name: Isoviolanthin
Name En
Pubchem Id: 10015943
Smiles Canonical: C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(O2)C=C(C=C3)O
Molecular Formula: C15H10O4
Molecular Weight: 254.2410
Inchikey: LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Inchi: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
Isomeric Smiles: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O
Cas Id: 2196-14-7
Ob Score: 18.7890
Mol Logp: -1.3658
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 1
Drug Likeness: 0.1720
Polar Surface Area: 66.7500
Molecular Volume: 184.5300
Alogp: 2.6520

Names

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

Name

7,4'-Dihydroxyflavone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isoviolanthin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4',7-Dihydroxyflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4',7-dihydroxyflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4',7-dihydroxyflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7,4'-Dihydroxyflavone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7,4'-Dihydroxyflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7,4'-dihydroxyflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

7,4'-dihydroxyflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7,4′-dihydroxyflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isoviolanthin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoviolanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isoviolanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoviolanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoviolanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

胀果甘草;白刺花自;云南甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

黄甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHANG GUO GAN CAO;BAI CI HUA ZI;YUN NAN GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Inflated Licorice;Vetchleaf Sophora Seed;Yunnan Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Yellow Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2196-14-7

Role

alias

Source

TCMBank

Preferred

Name

2196-14-7

Role

alias

Source

HERB_v2

Preferred

Name

2196-14-7

Role

alias

Source

itcmdb_public

Preferred

Name

4',7-Dihydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

4',7-Dihydroxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

4',7-Dihydroxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

40788-84-9

Role

alias

Source

itcmdb_public

Preferred

Name

40788-84-9

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-6-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-18-04-00083 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

53ZZF57X0U

Role

alias

Source

itcmdb_public

Preferred

Name

53ZZF57X0U

Role

alias

Source

HERB_v2

Preferred

Name

7,4'- dihydroxyflavone

Role

alias

Source

TCMBank

Preferred

Name

7,4'-Dihydroxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

7,4'-Dihydroxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-hydroxy-2-(4-hydroxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

7-hydroxy-2-(4-hydroxyphenyl)chromone

Role

alias

Source

TCMBank

Preferred

Name

AKOS040740821

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040740821

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0224356

Role

alias

Source

TCMBank

Preferred

Name

C12123

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:29503

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:29503

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64580

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64580

Role

alias

Source

HERB_v2

Preferred

Name

FLAVONE, 4',7-DIHYDROXY-

Role

alias

Source

TCMBank

Preferred

Name

FLAVONE, 4',7-DIHYDROXY-

Role

alias

Source

itcmdb_public

Preferred

Name

FLAVONE, 4',7-DIHYDROXY-

Role

alias

Source

HERB_v2

Preferred

Name

HY-N6896

Role

alias

Source

HERB_v2

Preferred

Name

HY-N6896

Role

alias

Source

itcmdb_public

Preferred

Name

KBioGR_001900

Role

alias

Source

TCMBank

Preferred

Name

KUMATAKENIN B

Role

alias

Source

itcmdb_public

Preferred

Name

KUMATAKENIN B

Role

alias

Source

HERB_v2

Preferred

Name

MS-30394

Role

alias

Source

HERB_v2

Preferred

Name

MS-30394

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00096029-01

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1500721

Role

alias

Source

TCMBank

Preferred

Name

ST5309369

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001280

Role

alias

Source

TCMBank

Preferred

Name

ZINC00057658

Role

alias

Source

TCMBank

Preferred

Name

isoviolanthin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

7,4'-Dihydroxyflavone4',7-Dihydroxyflavone7,4′-dihydroxyflavone胀果甘草;白刺花自;云南甘草黄甘草HUANG GAN CAOZHANG GUO GAN CAO;BAI CI HUA ZI;YUN NAN GAN CAOInflated Licorice;Vetchleaf Sophora Seed;Yunnan LicoriceYellow Licorice2196-14-740788-84-94H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-6-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one5-18-04-00083 (Beilstein Handbook Reference)53ZZF57X0U7,4'- dihydroxyflavone7-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one7-hydroxy-2-(4-hydroxyphenyl)-4-chromenone7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one7-hydroxy-2-(4-hydroxyphenyl)chromoneAKOS040740821BRN 0224356C12123CHEBI:29503DA-64580FLAVONE, 4',7-DIHYDROXY-HY-N6896KBioGR_001900KUMATAKENIN BMS-30394NCGC00096029-01SPECTRUM1500721ST5309369Spectrum4_001280ZINC00057658

Cross References

Trusted external identifiers retained for this final record.

Cas

2196-14-7

Herb

HBIN010102HBIN012928HBIN031345

Npass

NPC172262NPC73996

Tcmid

11769409365894

Tcmsp

MOL003662MOL004947MOL008157

Sym Map

SMIT05700SMIT06778

Tcm Id

122801228133177891

Pub Chem

1001594310142275844257680528207374977441

Tcmbank

TCMBANKIN021742TCMBANKIN025101TCMBANKIN039049TCMBANKIN053084

Etcm Ingredient

7,4′-dihydroxyflavoneIsoviolanthin

Itcmdb Generated

ITX-INGREDIENT-9E519244FFBCITX-INGREDIENT-9E677B6C8826ITX-INGREDIENT-FA172361718E

Attributes

Merged source attributes and domain-specific metadata.

3.22109

1.96904

2.04552

Bic

0.66305

Cic

1.02683

Phi

2.7565

Sic

0.75827

Log D

1.869

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

2.652

Chi 0

13.4054

Chi 1

9.13103

Chi 2

8.57087

In Ch I

InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17HInChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

Mol Wt

254.241578.5230000000004

Pmi X

81.3924

Cas Id

2196-14-7

Energy

29.6

Sc 3 C

Sc 3 P

Smiles

C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(O2)C=C(C=C3)OC1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)Oc1([H])c(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c1[H]

Zagreb

102

Chi 3 C

1.44913

Chi 3 P

7.04152

Chi V 0

9.82972

Chi V 1

5.69633

Chi V 2

4.20223

Kappa 1

13.9592

Kappa 2

5.78

Kappa 3

3.02958

Mol Log P

-1.36582.871200000000002

Sc 3 Ch

Version

v1,v2

Alog P Mr

70.434

Chi 3 Ch

Dipole X

3.6258

Dipole Y

2.60621

Dipole Z

0.00023

Iac Mean

1.41582

In Ch Ikey

LCAWNFIFMLXZPQ-UHFFFAOYSA-NTWBWSPDILHVKEV-RSPRXDBDSA-N

Is Chiral

Ob Score

18.78918.78927418.7892740119.1827117119.18271219.183

Suppress

Tcm Name

胀果甘草;白刺花自;云南甘草黄甘草

Admet Bbb

-0.408

Chi V 3 C

0.48135

Chi V 3 P

2.86458

Es Sum D O

11.96

Es Sum T N

E Adj Equ

253.051

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

41.0588

Jurs Rasa

0.62471

Jurs Rncg

0.23149

Jurs Rncs

12.2529

Jurs Rpcg

0.31718

Jurs Rpcs

2.29822

Jurs Rpsa

0.37528

Jurs Sasa

421.411

Jurs Tasa

263.264

Jurs Tpsa

158.148

Num Atoms

Num Bonds

Num Rings

Shadow Xy

71.9455

Shadow Xz

39.2143

Shadow Yz

22.6627

Shadow Nu

4.1175

Tcm Name2

HUANG GAN CAOZHANG GUO GAN CAO;BAI CI HUA ZI;YUN NAN GAN CAO

V Adj Equ

187.272

V Adj Mag

226.477

Mol2 Path

/TCM_database/2003_3d_all/2405.mol2/TCM_database/2007_3d_all/11772.mol2

Reference

2, 561, 660660, 2431

Chi V 3 Ch

Dipole Mag

4.46528

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

18.664

Es Sum Ss O

5.607

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.7999

Kappa 2 Am

4.43848

Kappa 3 Am

2.198

Num Hdonors

102

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

10.713

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.61

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.394

Es Sum Dss C

0.215

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-289.055

Jurs Dpsa 3

64.3744

Jurs Fnsa 1

0.84296

Jurs Fnsa 2

-1.31429

Jurs Fnsa 3

-0.14232

Jurs Fpsa 1

0.15703

Jurs Fpsa 2

0.09438

Jurs Fpsa 3

0.01044

Jurs Pnsa 1

355.233

Jurs Pnsa 2

-553.855

Jurs Pnsa 3

-59.9725

Jurs Ppsa 1

66.1782

Jurs Ppsa 3

4.40189

Jurs Wnsa 1

149.699

Jurs Wnsa 2

-233.401

Jurs Wnsa 3

-25.2731

Jurs Wpsa 1

27.8882

Jurs Wpsa 3

1.855

Num Pi Bonds

Tcm Name En

Inflated Licorice;Vetchleaf Sophora Seed;Yunnan LicoriceYellow Licorice

Admet Psa 2 D

67.861

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

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.652

Admet Ext Ppb

-0.740419

Drug Likeness

0.1720.7

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

144

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.26188

Shadow Xyfrac

0.60365

Shadow Xzfrac

0.8238

Shadow Yzfrac

0.78294

Strain Energy

31.38

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

254.058

Molecular Sasa

423.776

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.9999

Shadow Ylength

8.51312

Shadow Zlength

3.40009

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O

Molecular Savol

379.63

Molecule Weight

254.25578.57

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-3.83889

Admet Solubility

-3.268

Canonical Smiles

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)OCC1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O

Herb Alias Names

7,4'-Dihydroxyflavone2196-14-77-Hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-FLAVONE, 4',7-DIHYDROXY-53ZZF57X0UKUMATAKENIN BCHEBI:29503

Minimized Energy

-1.78

Molecular Weight

254.060578.160

Molecular Volume

184.53

Molecular Weight

254.238254.24

Molecule Formula

C27H30O14

Num Macro Chains

Molecular Formula

C15H10O4C27H30O14

Molecular Formula

C15H10O4

Molecular Formula

C15H10O4C27H30O14

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

120.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.86

Admet Ext Hepatotoxic

1.45502

Admet Unknown Alog P98

Molecular Surface Area

235.24

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

66.75

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.284

Admet Ext Ppb Applicability#Md

11.0905

Fda Maximum Daily Dose (Fdamdd)

0.0030.533

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

8.42361

Admet Ext Ppb Applicability#Mdpvalue

0.439811

Molecular Fractional Polar Surface Area

0.283

Admet Ext Hepatotoxic Applicability#Md

8.51445

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.617245

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.698249

Quantitative Estimate Of Drug Likeness（Qed）

0.1720.700