IngredientID 21529

Hispaglabridin a

C25H28O4

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Herb: 5Ingredient: 1Target: 3Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21529
Core Entity Id: 27116
Source Entity Count: 1
Preferred Name: Hispaglabridin a
Name En
Pubchem Id: 442774
Smiles Canonical: CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C
Molecular Formula: C25H28O4
Molecular Weight: 392.4950
Inchikey: HZHXMXSXYQCAIG-KRWDZBQOSA-N
Inchi: InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1
Isomeric Smiles: CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C
Cas Id: 68978-03-0
Ob Score: 14.5955
Mol Logp: 5.5094
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.6760
Polar Surface Area: 58.9200
Molecular Volume: 331.3300
Alogp: 5.8550

Names

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

Name

Hispaglabridin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hispaglabridin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hispaglabridin A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hispaglabridin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hispaglabridin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-

Role

alias

Source

HERB_v2

Preferred

Name

1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-

Role

alias

Source

itcmdb_public

Preferred

Name

4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:4,3-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Role

alias

Source

HERB_v2

Preferred

Name

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Role

alias

Source

TCMBank

Preferred

Name

4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-2-(3-methylbut-2-enyl)resorcinol

Role

alias

Source

TCMBank

Preferred

Name

68978-03-0

Role

alias

Source

HERB_v2

Preferred

Name

68978-03-0

Role

alias

Source

TCMBank

Preferred

Name

68978-03-0

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSWBM

Role

alias

Source

TCMBank

Preferred

Name

AIDS096018

Role

alias

Source

TCMBank

Preferred

Name

C10425

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5730

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5730

Role

alias

Source

HERB_v2

Preferred

Name

DQ76ZS34U8

Role

alias

Source

HERB_v2

Preferred

Name

DQ76ZS34U8

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-DQ76ZS34U8

Role

alias

Source

HERB_v2

Preferred

Name

UNII-DQ76ZS34U8

Role

alias

Source

itcmdb_public

Preferred

Name

hispaglabridin a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:4,3-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]-2-(3-methylbut-2-enyl)resorcinol68978-03-0AC1NSWBMAIDS096018C10425CHEBI:5730DQ76ZS34U8UNII-DQ76ZS34U8

Cross References

Trusted external identifiers retained for this final record.

Cas

68978-03-0

Herb

HBIN029422

Npass

NPC244888

Tcmid

9556

Tcmsp

MOL004927

Sym Map

SMIT06764SMIT15762

Tcm Id

2119421195247483712

Pub Chem

442774

Tcmbank

TCMBANKIN046490

Etcm Ingredient

Hispaglabridin A

Itcmdb Generated

ITX-INGREDIENT-616A966A60CE

Attributes

Merged source attributes and domain-specific metadata.

3.77143

1.60996

1.65925

Bic

0.70865

Cic

1.08654

Phi

5.21421

Sic

0.77633

Log D

5.85

Sc 0

Sc 1

Sc 2

Alog P

5.855

Chi 0

20.7588

Chi 1

13.7488

Chi 2

13.618

In Ch I

InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

Mol Wt

392.4950000000002

Pmi X

133.318

Cas Id

68978-03-0

Energy

49.45

Sc 3 C

Sc 3 P

Smiles

CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C

Zagreb

160

37 Flag

Chi 3 C

3.08783

Chi 3 P

10.8345

Chi V 0

17.451

Chi V 1

10.0895

Chi V 2

8.70319

C Count

Kappa 1

22.2031

Kappa 2

8.85937

Kappa 3

4.76895

Mol Log P

5.509400000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

117.021

Chi 3 Ch

Dipole X

-5.84178

Dipole Y

5.22089

Dipole Z

0.13272

Iac Mean

1.29425

In Ch Ikey

HZHXMXSXYQCAIG-KRWDZBQOSA-N

Is Chiral

Ob Score

14.59553414.5955343714.596

Suppress

Admet Bbb

0.715

Chi V 3 C

1.73787

Chi V 3 P

5.60067

Es Sum D O

Es Sum T N

E Adj Equ

459.637

E Adj Mag

632.156

Hba Count

Hbd Count

Iac Total

73.7724

Jurs Rasa

0.85259

Jurs Rncg

0.17721

Jurs Rncs

6.41807

Jurs Rpcg

0.16106

Jurs Rpcs

1.12815

Jurs Rpsa

0.1474

Jurs Sasa

617.843

Jurs Tasa

526.769

Jurs Tpsa

91.0742

Num Atoms

Num Bonds

Num Rings

Shadow Xy

108.746

Shadow Xz

70.8619

Shadow Yz

31.7385

Shadow Nu

3.44248

V Adj Equ

326.548

V Adj Mag

384

Mol2 Path

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

Chi V 3 Ch

Dipole Mag

7.83591

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

21.073

Es Sum Ss O

12.214

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.0499

Kappa 2 Am

7.5418

Kappa 3 Am

3.93915

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

7.53

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

5.475

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

6.13

Es Sum Dss C

1.145

Es Sum S Ch3

8.069

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-475.342

Jurs Dpsa 3

54.4911

Jurs Fnsa 1

0.88467

Jurs Fnsa 2

-1.79957

Jurs Fnsa 3

-0.08151

Jurs Fpsa 1

0.11532

Jurs Fpsa 2

0.06303

Jurs Fpsa 3

0.00668

Jurs Pnsa 1

546.593

Jurs Pnsa 2

-1111.85

Jurs Pnsa 3

-50.3594

Jurs Ppsa 1

71.2502

Jurs Ppsa 3

4.13163

Jurs Wnsa 1

337.708

Jurs Wnsa 2

-686.949

Jurs Wnsa 3

-31.1142

Jurs Wpsa 1

44.0214

Jurs Wpsa 3

2.55269

Num Pi Bonds

Admet Psa 2 D

59.491

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

1.74

Es Sum Ss Nh2

Es Sum Sss Ch

0.024

Es Sum Sss Nh

Es Sum Ssss C

-0.322

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

5.856

Admet Ext Ppb

5.47092

Drug Likeness

0.676

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

3.67577

Shadow Xyfrac

0.61678

Shadow Xzfrac

0.60561

Shadow Yzfrac

0.61969

Strain Energy

39.61

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

392.199

Molecular Sasa

619.927

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

20.0699

Shadow Ylength

8.78482

Shadow Zlength

5.83006

Admet Bbb Level

Isomeric Smiles

CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C

Molecular Savol

541.842

Molecule Weight

392.53

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-0.731764

Admet Solubility

-6.262

Canonical Smiles

CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C

Herb Alias Names

68978-03-0UNII-DQ76ZS34U8CHEBI:5730DQ76ZS34U84-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:4,3-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol

Minimized Energy

9.84

Molecular Weight

392.200

Molecular Volume

331.33

Molecular Weight

392.49

Molecule Formula

C25H28O4

Num Macro Chains

Molecular Formula

C25H28O4

Molecular Formula

C25H28O4

Molecular Formula

C25H28O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

6764.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

99.7158

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.394

Admet Ext Hepatotoxic

-2.35064

Admet Unknown Alog P98

Molecular Surface Area

410.88

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

58.92

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.16

Admet Ext Ppb Applicability#Md

13.9556

Fda Maximum Daily Dose (Fdamdd)

0.906

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.5585

Admet Ext Ppb Applicability#Mdpvalue

0.000127

Molecular Fractional Polar Surface Area

0.143

Admet Ext Hepatotoxic Applicability#Md

12.7713

Admet Ext Cyp2 D6 Applicability#Mdpvalue

7.9e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

5e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.676