IngredientID 14816

Clausenidin

C19H20O5

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14816
Core Entity Id: 19632
Source Entity Count: 1
Preferred Name: Clausenidin
Name En
Pubchem Id: 5315947
Smiles Canonical: CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C
Molecular Formula: C19H20O5
Molecular Weight: 328.3640
Inchikey: RDROOFQFFWIIDK-UHFFFAOYSA-N
Inchi: InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3
Isomeric Smiles: CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C
Cas Id
Ob Score
Mol Logp: 3.7060
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.6720
Polar Surface Area: 72.8300
Molecular Volume: 262.7300
Alogp: 3.3630

Names

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

Name

Clausenidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Clausenidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Clausenidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

clausenidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

10-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione

Role

alias

Source

itcmdb_public

Preferred

Name

10-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione

Role

alias

Source

HERB_v2

Preferred

Name

28384-44-3

Role

alias

Source

itcmdb_public

Preferred

Name

28384-44-3

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 10-(1,1-dimethyl-2-propen-1-yl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 10-(1,1-dimethyl-2-propen-1-yl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H-7,8-dihydropyrano[3,2-g]chromene-2,6-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H-7,8-dihydropyrano[3,2-g]chromene-2,6-dione

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL423237

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL423237

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501318209

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID501318209

Role

alias

Source

itcmdb_public

Preferred

Name

RDROOFQFFWIIDK-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

RDROOFQFFWIIDK-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

TSP-21087020

Role

alias

Source

HERB_v2

Preferred

Name

TSP-21087020

Role

alias

Source

itcmdb_public

Preferred

Name

clausenidin

Role

alias

Source

TCMBank

Preferred

Name

山黄皮

Role

TCM_name

Source

TCMBank

Preferred

Name

SHAN HUANG PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

HoIIowed Wampee

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione10-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione28384-44-32H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 10-(1,1-dimethyl-2-propen-1-yl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H-7,8-dihydropyrano[3,2-g]chromene-2,6-dioneCHEMBL423237DTXSID501318209RDROOFQFFWIIDK-UHFFFAOYSA-NTSP-21087020山黄皮SHAN HUANG PIHoIIowed Wampee

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021041

Npass

NPC206212

Tcmid

3791

Tcm Id

22150

Pub Chem

5315947

Tcmbank

TCMBANKIN030786TCMBANKIN055449

Etcm Ingredient

Clausenidin

Itcmdb Generated

ITX-INGREDIENT-FF5BB4E7D253ITX-INGREDIENT-DCA3090EE990

Attributes

Merged source attributes and domain-specific metadata.

3.56977

2.37013

2.47266

Bic

0.70767

Cic

1.01518

Phi

3.63906

Sic

0.77858

Log D

3.363

Sc 0

Sc 1

Sc 2

Alog P

3.363

Chi 0

17.8614

Chi 1

11.0713

Chi 2

11.7639

In Ch I

InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3

Mol Wt

328.3640000000001

Pmi X

222.706

Energy

38.62

Sc 3 C

Sc 3 P

Smiles

CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C

Zagreb

136

Chi 3 C

3.58999

Chi 3 P

9.05018

Chi V 0

14.2265

Chi V 1

7.76306

Chi V 2

7.31248

Kappa 1

18.7811

Kappa 2

6.31065

Kappa 3

3.24107

Mol Log P

3.706000000000003

Sc 3 Ch

Alog P Mr

90.69

Chi 3 Ch

Dipole X

2.07706

Dipole Y

0.67797

Dipole Z

-0.52074

Iac Mean

1.39673

In Ch Ikey

RDROOFQFFWIIDK-UHFFFAOYSA-N

Is Chiral

Tcm Name

山黄皮

Admet Bbb

-0.274

Chi V 3 C

2.14911

Chi V 3 P

4.40459

Es Sum D O

24.382

Es Sum T N

E Adj Equ

366.043

E Adj Mag

536.955

Hba Count

Hbd Count

Iac Total

61.4562

Jurs Rasa

0.73121

Jurs Rncg

0.18638

Jurs Rncs

6.03123

Jurs Rpcg

0.28061

Jurs Rpcs

2.71103

Jurs Rpsa

0.26878

Jurs Sasa

491.171

Jurs Tasa

359.149

Jurs Tpsa

132.022

Num Atoms

Num Bonds

Num Rings

Shadow Xy

82.6337

Shadow Xz

50.8658

Shadow Yz

43.0439

Shadow Nu

2.04405

Tcm Name2

SHAN HUANG PI

V Adj Equ

251.94

V Adj Mag

296.423

Mol2 Path

/TCM_database/2003_3d_all/1494.mol2

Reference

6;6, 5367

Chi V 3 Ch

Dipole Mag

2.24611

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.6

Es Sum Ss O

11.423

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.7665

Kappa 2 Am

5.20906

Kappa 3 Am

2.58226

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.261

Es Sum Aas N

Es Sum D Ch2

3.841

Es Sum Dds N

Es Sum Ds Ch

4.38

Es Sum Dss C

-0.739

Es Sum S Ch3

7.379

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-294.086

Jurs Dpsa 3

59.121

Jurs Fnsa 1

0.79937

Jurs Fnsa 2

-1.54106

Jurs Fnsa 3

-0.10599

Jurs Fpsa 1

0.20062

Jurs Fpsa 2

0.20766

Jurs Fpsa 3

0.01438

Jurs Pnsa 1

392.629

Jurs Pnsa 2

-756.922

Jurs Pnsa 3

-52.0565

Jurs Ppsa 1

98.5427

Jurs Ppsa 3

7.06448

Jurs Wnsa 1

192.848

Jurs Wnsa 2

-371.778

Jurs Wnsa 3

-25.5687

Jurs Wpsa 1

48.4014

Jurs Wpsa 3

3.46987

Num Pi Bonds

Tcm Name En

HoIIowed Wampee

Admet Psa 2 D

73.277

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

0.156

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-1.355

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.363

Admet Ext Ppb

-1.73626

Drug Likeness

0.672

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

2.84176

Shadow Xyfrac

0.60329

Shadow Xzfrac

0.64453

Shadow Yzfrac

0.64236

Strain Energy

27.52

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

328.131

Molecular Sasa

502.207

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.701

Shadow Ylength

10.7842

Shadow Zlength

6.21362

Admet Bbb Level

Isomeric Smiles

CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C

Molecular Savol

442.829

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.28776

Admet Solubility

-4.79

Canonical Smiles

CC1(CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C

Herb Alias Names

28384-44-3CHEMBL423237RDROOFQFFWIIDK-UHFFFAOYSA-NDTXSID501318209TSP-2108702010-(1,1-dimethylallyl)-5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione10-(1,1-Dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromene-2,6-dione2H,6H-Benzo[1,2-b:5,4-b']dipyran-2,6-dione, 10-(1,1-dimethyl-2-propen-1-yl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-5-Hydroxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,6H-7,8-dihydropyrano[3,2-g]chromene-2,6-dione

Minimized Energy

11.1

Molecular Weight

328.130

Molecular Volume

262.73

Molecular Weight

328.4 g/mol

Num Macro Chains

Molecular Formula

C19H20O5

Molecular Formula

C19H20O5

Molecular Formula

C19H20O5

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

117.893

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.236

Admet Ext Hepatotoxic

-2.24348

Admet Unknown Alog P98

Molecular Surface Area

346.92

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

72.83

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.234

Admet Ext Ppb Applicability#Md

13.4803

Fda Maximum Daily Dose (Fdamdd)

0.094

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.9469

Admet Ext Ppb Applicability#Mdpvalue

0.000951

Molecular Fractional Polar Surface Area

0.209

Admet Ext Hepatotoxic Applicability#Md

12.9833

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.000002

Quantitative Estimate Of Drug Likeness（Qed）

0.672