IngredientID 21530

Hispaglabridin b

C25H26O4

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Herb: 4Ingredient: 1Reference: 1Target: 6Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21530
Core Entity Id: 27117
Source Entity Count: 1
Preferred Name: Hispaglabridin b
Name En
Pubchem Id: 15228661
Smiles Canonical: CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C
Molecular Formula: C25H26O4
Molecular Weight: 390.4790
Inchikey: CJUFYKORDZSOLF-INIZCTEOSA-N
Inchi: InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
Isomeric Smiles: CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C
Cas Id
Ob Score: 22.9380
Mol Logp: 5.4793
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.7000
Polar Surface Area: 47.9200
Molecular Volume: 318.9800
Alogp: 5.0280

Names

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

Name

Hispaglabridin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hispaglabridin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hispaglabridin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hispaglabridin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hispaglabridin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv.

Role

alias

Source

TCMBank

Preferred

Name

2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv.

Role

alias

Source

HERB_v2

Preferred

Name

2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv.

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-

Role

alias

Source

TCMBank

Preferred

Name

2H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-

Role

alias

Source

itcmdb_public

Preferred

Name

2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-

Role

alias

Source

TCMBank

Preferred

Name

3386OSM882

Role

alias

Source

TCMBank

Preferred

Name

3386OSM882

Role

alias

Source

itcmdb_public

Preferred

Name

3386OSM882

Role

alias

Source

HERB_v2

Preferred

Name

68978-02-9

Role

alias

Source

itcmdb_public

Preferred

Name

68978-02-9

Role

alias

Source

TCMBank

Preferred

Name

68978-02-9

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50496208

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50496208

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464582

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL464582

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464582

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201316642

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201316642

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3386OSM882

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3386OSM882

Role

alias

Source

TCMBank

Preferred

Name

UNII-3386OSM882

Role

alias

Source

itcmdb_public

Preferred

Name

hispaglabridin b

Role

alias

Source

TCMBank

Preferred

Name

甘草;光果甘草;欧亚甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

GAN CAO; GUANG GUO GAN CAO; OU YA GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Ural Licorice ; Licorice; Typical Licorice*

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv.2H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-3386OSM88268978-02-9BDBM50496208CHEMBL464582DTXSID201316642UNII-3386OSM882甘草;光果甘草;欧亚甘草GAN CAO; GUANG GUO GAN CAO; OU YA GAN CAOUral Licorice ; Licorice; Typical Licorice*

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029423

Npass

NPC77196

Tcmid

9557

Tcmsp

MOL004906

Sym Map

SMIT06748SMIT15763

Tcm Id

2119621197247493711

Pub Chem

15228661

Tcmbank

TCMBANKIN036862TCMBANKIN056085

Etcm Ingredient

Hispaglabridin B

Itcmdb Generated

ITX-INGREDIENT-4D980D2D2C5BITX-INGREDIENT-E891C43B19FD

Attributes

Merged source attributes and domain-specific metadata.

3.53506

1.43252

1.48123

Bic

0.65982

Cic

1.32291

Phi

4.12756

Sic

0.72768

Log D

5.028

Sc 0

Sc 1

Sc 2

Alog P

5.028

Chi 0

20.3885

Chi 1

13.7239

Chi 2

14.3366

In Ch I

InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1

Mol Wt

390.4790000000002

Pmi X

101.502

Energy

53.38

Sc 3 C

Sc 3 P

Smiles

CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C

Zagreb

170

37 Flag

Chi 3 C

3.81766

Chi 3 P

11.5164

Chi V 0

17.2823

Chi V 1

10.1344

Chi V 2

9.17057

C Count

Kappa 1

20.8779

Kappa 2

7.54881

Kappa 3

3.97563

Mol Log P

5.479300000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

115.476

Chi 3 Ch

Dipole X

-0.9601

Dipole Y

-0.19068

Dipole Z

0.08893

Iac Mean

1.30303

In Ch Ikey

CJUFYKORDZSOLF-INIZCTEOSA-N

Is Chiral

Ob Score

22.93822.93823522.93823512

Suppress

Tcm Name

甘草;光果甘草;欧亚甘草

Admet Bbb

0.647

Chi V 3 C

2.15585

Chi V 3 P

5.82966

Es Sum D O

Es Sum T N

E Adj Equ

495.024

E Adj Mag

696.846

Hba Count

Hbd Count

Iac Total

71.6669

Jurs Rasa

0.89118

Jurs Rncg

0.18739

Jurs Rncs

6.0637

Jurs Rpcg

0.13232

Jurs Rpcs

0.8629

Jurs Rpsa

0.10881

Jurs Sasa

590.815

Jurs Tasa

526.527

Jurs Tpsa

64.2877

Num Atoms

Num Bonds

Num Rings

Shadow Xy

99.3454

Shadow Xz

73.008

Shadow Yz

29.4364

Shadow Nu

3.22721

Tcm Name2

GAN CAO; GUANG GUO GAN CAO; OU YA GAN CAO

V Adj Equ

333.703

V Adj Mag

398.93

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/hispaglabridin B.mol2

Reference

2658

Chi V 3 Ch

Dipole Mag

0.98287

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.936

Es Sum Ss O

18.242

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.7674

Kappa 2 Am

6.37802

Kappa 3 Am

3.26291

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

8.023

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

6.546

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

8.09

Es Sum Dss C

Es Sum S Ch3

8.091

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-454.594

Jurs Dpsa 3

43.5465

Jurs Fnsa 1

0.88471

Jurs Fnsa 2

-1.69897

Jurs Fnsa 3

-0.06684

Jurs Fpsa 1

0.11528

Jurs Fpsa 2

0.0767

Jurs Fpsa 3

0.00687

Jurs Pnsa 1

522.704

Jurs Pnsa 2

-1003.78

Jurs Pnsa 3

-39.4871

Jurs Ppsa 1

68.1104

Jurs Ppsa 3

4.05938

Jurs Wnsa 1

308.822

Jurs Wnsa 2

-593.045

Jurs Wnsa 3

-23.3296

Jurs Wpsa 1

40.2406

Jurs Wpsa 3

2.39834

Num Pi Bonds

Tcm Name En

Ural Licorice ; Licorice; Typical Licorice*

Admet Psa 2 D

47.605

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

1.324

Es Sum Ss Nh2

Es Sum Sss Ch

0.082

Es Sum Sss Nh

Es Sum Ssss C

-0.673

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.028

Admet Ext Ppb

3.22676

Drug Likeness

0.7

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

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.65488

Shadow Xyfrac

0.68108

Shadow Xzfrac

0.65

Shadow Yzfrac

0.65128

Strain Energy

37.77

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

390.183

Molecular Sasa

593.495

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

19.0389

Shadow Ylength

7.66127

Shadow Zlength

5.89949

Admet Bbb Level

Isomeric Smiles

CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C

Molecular Savol

520.717

Molecule Weight

390.51

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.10602

Admet Solubility

-6.412

Canonical Smiles

CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C

Herb Alias Names

68978-02-9UNII-3386OSM8823386OSM8822H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv.CHEMBL464582DTXSID201316642BDBM50496208

Minimized Energy

15.61

Molecular Weight

390.180

Molecular Volume

318.98

Molecular Weight

390.5 g/mol

Molecule Formula

C25H26O4

Num Macro Chains

Molecular Formula

C25H26O4

Molecular Formula

C25H26O4

Molecular Formula

C25H26O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

6748.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

70.245

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.789

Admet Ext Hepatotoxic

-2.10831

Admet Unknown Alog P98

Molecular Surface Area

395.15

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

47.92

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.118

Admet Ext Ppb Applicability#Md

13.7671

Fda Maximum Daily Dose (Fdamdd)

0.847

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.2462

Admet Ext Ppb Applicability#Mdpvalue

0.000291

Molecular Fractional Polar Surface Area

0.121

Admet Ext Hepatotoxic Applicability#Md

11.1398

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1.4e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.003936

Quantitative Estimate Of Drug Likeness（Qed）

0.700