IngredientID 22251

Iridin

C24H26O13

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22251
Core Entity Id: 27916
Source Entity Count: 1
Preferred Name: Iridin
Name En
Pubchem Id: 5281777
Smiles Canonical: C1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H])=C([H])[C@]([H])(OC([H])=C(c3c([H])c(O[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])C4=O)[C@@]4([H])C (O[H])=C1OC([H])([H])[H]
Molecular Formula: C24H26O13
Molecular Weight: 522.4590
Inchikey: LNQCUTNLHUQZLR-OZJWLQQPSA-N
Inchi: InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
Isomeric Smiles: COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 491-74-7
Ob Score: 4.9984
Mol Logp: 0.0757
Num H Donors: 6
Num H Acceptors: 13
Num Rotatable Bonds: 7
Drug Likeness: 0.2440
Polar Surface Area: 185.0000
Molecular Volume: 331.0000
Alogp: -1.0000

Names

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

Name

Iridin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Iridin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Iridin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Iridin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

iridin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

射干

Role

TCM_name

Source

TCMBank

Preferred

Name

Belamcanda chinensis (L.) DC.

Role

TCM_name_en

Source

TCMBank

Preferred

Name

491-74-7

Role

alias

Source

TCMBank

Preferred

Name

491-74-7

Role

alias

Source

HERB_v2

Preferred

Name

491-74-7

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

6NTS007OHQ

Role

alias

Source

itcmdb_public

Preferred

Name

6NTS007OHQ

Role

alias

Source

HERB_v2

Preferred

Name

BSPBio_001743

Role

alias

Source

TCMBank

Preferred

Name

C10465

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5963

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5963

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80197689

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80197689

Role

alias

Source

itcmdb_public

Preferred

Name

DivK1c_006239

Role

alias

Source

TCMBank

Preferred

Name

Iridin

Role

alias

Source

TCMBank

Preferred

Name

Irigenin 7-O-glucoside

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001183

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001099

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003667

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006235

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001243

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002179

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001099

Role

alias

Source

TCMBank

Preferred

Name

LMPK12050415

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL240424

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066463.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000155

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM200793

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000143

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000143

Role

alias

Source

HERB_v2

Preferred

Name

SpecPlus_000143

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum2_000198

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum2_000198

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000198

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum3_000192

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum3_000192

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000192

Role

alias

Source

itcmdb_public

Preferred

Name

Spectrum4_001510

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000279

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000619

Role

alias

Source

HERB_v2

Preferred

Name

Spectrum_000619

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000619

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6NTS007OHQ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6NTS007OHQ

Role

alias

Source

itcmdb_public

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

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

射干Belamcanda chinensis (L.) DC.491-74-74H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone6NTS007OHQBSPBio_001743C10465CHEBI:5963DTXSID80197689DivK1c_006239Irigenin 7-O-glucosideKBio1_001183KBio2_001099KBio2_003667KBio2_006235KBio3_001243KBioGR_002179KBioSS_001099LMPK12050415SCHEMBL240424SDCCGMLS-0066463.P001SPBio_000155SPECTRUM200793SpecPlus_000143Spectrum2_000198Spectrum3_000192Spectrum4_001510Spectrum5_000279Spectrum_000619UNII-6NTS007OHQ2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one

Cross References

Trusted external identifiers retained for this final record.

Cas

491-74-7

Herb

HBIN030281

Npass

NPC224462

Tcmid

11138

Tcmsp

MOL012934

Sym Map

SMIT01455SMIT13652

Tcm Id

247753569

Pub Chem

5281777

Tcmbank

TCMBANKIN042402TCMBANKIN032351

Etcm Ingredient

Iridin5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yloxy)-4h-chromen-4-one

Itcmdb Generated

ITX-INGREDIENT-620F381CB17FITX-INGREDIENT-B4770A79AA32ITX-INGREDIENT-F9FDACFFF6E3

Attributes

Merged source attributes and domain-specific metadata.

4.13446

1.60837

1.73116

Bic

0.74028

Cic

1.07498

Phi

8.1506

Sic

0.79364

Log D

0.145

Sc 0

Sc 1

Sc 2

Alog P

-1

Chi 0

27.0158

Chi 1

17.6578

Chi 2

15.7911

In Ch I

InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

Mol Wt

522.4590000000003

Pmi X

358.46

Cas Id

491-74-7

Energy

60.19

Sc 3 C

Sc 3 P

Smiles

C1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H])=C([H])[C@]([H])(OC([H])=C(c3c([H])c(O[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])C4=O)[C@@]4([H])C (O[H])=C1OC([H])([H])[H]

Zagreb

198

37 Flag

Chi 3 C

2.71731

Chi 3 P

14.7614

Chi V 0

19.9443

Chi V 1

10.9426

Chi V 2

8.1542

C Count

Kappa 1

29.97

Kappa 2

12.6688

Kappa 3

5.76

Mol Log P

0.07569999999999888

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

122.643

Chi 3 Ch

Dipole X

-4.34864

Dipole Y

3.65807

Dipole Z

-0.69242

Iac Mean

1.52718

In Ch Ikey

LNQCUTNLHUQZLR-OZJWLQQPSA-N

Is Chiral

Ob Score

4.998365382

Suppress

Tcm Name

射干

Chi V 3 C

1.0783

Chi V 3 P

6.02567

Es Sum D O

13.374

Es Sum T N

E Adj Equ

607.623

E Adj Mag

812.152

Hba Count

Hbd Count

Iac Total

96.2124

Jurs Rasa

0.53817

Jurs Rncg

0.08539

Jurs Rncs

4.31865

Jurs Rpcg

0.09655

Jurs Rpcs

0.69963

Jurs Rpsa

0.46182

Jurs Sasa

713.568

Jurs Tasa

384.027

Jurs Tpsa

329.541

Num Atoms

Num Bonds

Num Rings

Shadow Xy

140.466

Shadow Xz

68.0696

Shadow Yz

38.2759

Shadow Nu

5.15213

V Adj Equ

439.734

V Adj Mag

505.754

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/射干/structure/iridin.mol2

Chi V 3 Ch

Dipole Mag

5.72465

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

60.848

Es Sum Ss O

32.029

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

27.406

Kappa 2 Am

11.0039

Kappa 3 Am

4.84001

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

3.915

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.452

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.106

Es Sum Dss C

-0.702

Es Sum S Ch3

3.895

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

11.0105

Jurs Dpsa 3

142.961

Jurs Fnsa 1

0.49228

Jurs Fnsa 2

-2.26874

Jurs Fnsa 3

-0.1643

Jurs Fpsa 1

0.50771

Jurs Fpsa 2

1.05459

Jurs Fpsa 3

0.03605

Jurs Pnsa 1

351.279

Jurs Pnsa 2

-1618.9

Jurs Pnsa 3

-117.236

Jurs Ppsa 1

362.289

Jurs Ppsa 3

25.7253

Jurs Wnsa 1

250.661

Jurs Wnsa 2

-1155.19

Jurs Wnsa 3

-83.6555

Jurs Wpsa 1

258.518

Jurs Wpsa 3

18.3567

Num Pi Bonds

Tcm Name En

Belamcanda chinensis (L.) DC.

Level1 Name

2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)

Admet Psa 2 D

195.774

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

-0.673

Es Sum Ss Nh2

Es Sum Sss Ch

-7.844

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.161

Admet Ext Ppb

-17.8396

Drug Likeness

0.244

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

4.24572

Shadow Xyfrac

0.53623

Shadow Xzfrac

0.78706

Shadow Yzfrac

0.75283

Strain Energy

47.87

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

522.137

Molecular Sasa

706.217

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

21.1089

Shadow Ylength

12.4093

Shadow Zlength

4.09711

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Molecular Savol

622.224

Molecule Weight

522.462|522.5

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.21168

Admet Solubility

-3.585

Canonical Smiles

COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

491-74-7UNII-6NTS007OHQ6NTS007OHQCHEBI:5963Spectrum_000619SpecPlus_000143Spectrum2_000198Spectrum3_000192DTXSID80197689

Minimized Energy

12.32

Molecular Weight

522.140

Molecular Volume

331

Molecular Weight

522

Molecule Formula

C24H26O13

Num Macro Chains

Molecular Formula

C24H26O13

Molecular Formula

C25H30O12

Molecular Formula

C24H26O13

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1455.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

292.684

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.158

Admet Ext Hepatotoxic

-1.3226

Admet Unknown Alog P98

Molecular Surface Area

497.31

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

185

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.414

Admet Ext Ppb Applicability#Md

12.1859

Fda Maximum Daily Dose (Fdamdd)

0.022

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.7844

Admet Ext Ppb Applicability#Mdpvalue

0.061307

Molecular Fractional Polar Surface Area

0.389

Admet Ext Hepatotoxic Applicability#Md

9.95864

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.098339

Quantitative Estimate Of Drug Likeness（Qed）

0.244