IngredientID 29561

Peucedanin

C15H14O4

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29561
Core Entity Id: 36040
Source Entity Count: 1
Preferred Name: Peucedanin
Name En
Pubchem Id: 8616
Smiles Canonical: CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC
Molecular Formula: C15H14O4
Molecular Weight: 258.2730
Inchikey: YQBNJPACAUPNLV-UHFFFAOYSA-N
Inchi: InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3
Isomeric Smiles: CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC
Cas Id
Ob Score
Mol Logp: 3.6712
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.6580
Polar Surface Area: 48.6700
Molecular Volume: 203.3900
Alogp: 3.4610

Names

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

Name

Peucedanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Peucedanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peucedanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Peucedanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

peucedanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

133-26-6

Role

alias

Source

TCMBank

Preferred

Name

133-26-6

Role

alias

Source

itcmdb_public

Preferred

Name

133-26-6

Role

alias

Source

HERB_v2

Preferred

Name

2-Isopropyl-3-methoxy-7 H -furo[3,2- g ][1]benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one

Role

alias

Source

HERB_v2

Preferred

Name

3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin

Role

alias

Source

HERB_v2

Preferred

Name

4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin

Role

alias

Source

TCMBank

Preferred

Name

5-19-06-00042 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5-Benzofuranacrylic acid, 6-hydroxy-2-isopropyl-3-methoxy-, delta-lactone

Role

alias

Source

TCMBank

Preferred

Name

6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-7-(methylethyl)furano[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2-ISOPROPYL-3-METHOXY-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one,3-methoxy-2-(1-methylethyl)-

Role

alias

Source

TCMBank

Preferred

Name

AB00053108-02

Role

alias

Source

TCMBank

Preferred

Name

AC1L1RCV

Role

alias

Source

TCMBank

Preferred

Name

AKOS000278122

Role

alias

Source

TCMBank

Preferred

Name

BRD-K72034655-001-02-1

Role

alias

Source

TCMBank

Preferred

Name

BRN 0234473

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0234473

Role

alias

Source

TCMBank

Preferred

Name

BRN 0234473

Role

alias

Source

itcmdb_public

Preferred

Name

BSPBio_003373

Role

alias

Source

TCMBank

Preferred

Name

Bio-0240

Role

alias

Source

TCMBank

Preferred

Name

C09283

Role

alias

Source

TCMBank

Preferred

Name

CCG-40070

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8034

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8034

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8034

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1410943

Role

alias

Source

TCMBank

Preferred

Name

CTK4B8448

Role

alias

Source

TCMBank

Preferred

Name

DTXSID10157897

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_007048

Role

alias

Source

TCMBank

Preferred

Name

HMS2675C08

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001992

Role

alias

Source

TCMBank

Preferred

Name

KBio2_002026

Role

alias

Source

TCMBank

Preferred

Name

KBio2_004594

Role

alias

Source

TCMBank

Preferred

Name

KBio2_007162

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002593

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002191

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_002026

Role

alias

Source

TCMBank

Preferred

Name

LS-70731

Role

alias

Source

TCMBank

Preferred

Name

MCULE-2664497001

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001552

Role

alias

Source

TCMBank

Preferred

Name

MLS001049116

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-882-022

Role

alias

Source

TCMBank

Preferred

Name

N021633LOB

Role

alias

Source

HERB_v2

Preferred

Name

N021633LOB

Role

alias

Source

TCMBank

Preferred

Name

N021633LOB

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00095695-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095695-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095695-03!3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_190644

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_837278

Role

alias

Source

TCMBank

Preferred

Name

Oreoselone methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Oreoselone methyl ether

Role

alias

Source

TCMBank

Preferred

Name

Oreoselone methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Peucedanin

Role

alias

Source

TCMBank

Preferred

Name

Peutsedin

Role

alias

Source

TCMBank

Preferred

Name

Peutsedin

Role

alias

Source

itcmdb_public

Preferred

Name

Peutsedin

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2249089

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066802.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000102964

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000658

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1504168

Role

alias

Source

TCMBank

Preferred

Name

ST50909203

Role

alias

Source

TCMBank

Preferred

Name

STK396320

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000952

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000729

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001647

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001666

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000571

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_001546

Role

alias

Source

TCMBank

Preferred

Name

UNII-N021633LOB

Role

alias

Source

TCMBank

Preferred

Name

YQBNJPACAUPNLV-UHFFFAOYSA-

Role

alias

Source

TCMBank

Preferred

Name

ZINC1912

Role

alias

Source

TCMBank

Preferred

Name

准噶尔前胡; 药用前胡; 前胡; 欧洲没药; 俄国前胡; 狭果前胡; 南鹤虱; 奥帕草; 雪维菜; 栓翅芹

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHUN GE ER QIAN HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Dzungaria Hogfennel*; Hog’s Fennel; Common Hogfennel; Sweet Cicely; Russian Hogfennel*; Narrowfruit Hogfennel*; Wild Carrot Fruit; Garden Chervil; Common Prangos

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

133-26-62-Isopropyl-3-methoxy-7 H -furo[3,2- g ][1]benzopyran-7-one2-isopropyl-3-methoxy-7H-furo[3,2-g]chromen-7-one2-isopropyl-3-methoxy-furo[3,2-g]chromen-7-one3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-one3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one4-Methoxy-5-isopropylfuro(2,3:6,7)coumarin5-19-06-00042 (Beilstein Handbook Reference)5-Benzofuranacrylic acid, 6-hydroxy-2-isopropyl-3-methoxy-, delta-lactone6-Hydroxy-2-isopropyl-3-methoxy-5-benzofuranacrylic acid delta-lactone6-methoxy-7-(methylethyl)furano[3,2-g]chromen-2-one7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2-ISOPROPYL-3-METHOXY-7H-Furo[3,2-g][1]benzopyran-7-one,3-methoxy-2-(1-methylethyl)-AB00053108-02AC1L1RCVAKOS000278122BRD-K72034655-001-02-1BRN 0234473BSPBio_003373Bio-0240C09283CCG-40070CHEBI:8034CHEMBL1410943CTK4B8448DTXSID10157897DivK1c_007048HMS2675C08InChI=1/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3KBio1_001992KBio2_002026KBio2_004594KBio2_007162KBio3_002593KBioGR_002191KBioSS_002026LS-70731MCULE-2664497001MEGxp0_001552MLS001049116MolPort-000-882-022N021633LOBNCGC00095695-01NCGC00095695-02NCGC00095695-03!3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-oneOprea1_190644Oprea1_837278Oreoselone methyl etherPeutsedinSCHEMBL2249089SDCCGMLS-0066802.P001SMR000102964SPBio_000658SPECTRUM1504168ST50909203STK396320SpecPlus_000952Spectrum2_000729Spectrum3_001647Spectrum4_001666Spectrum5_000571Spectrum_001546UNII-N021633LOBYQBNJPACAUPNLV-UHFFFAOYSA-ZINC1912准噶尔前胡; 药用前胡; 前胡; 欧洲没药; 俄国前胡; 狭果前胡; 南鹤虱; 奥帕草; 雪维菜; 栓翅芹ZHUN GE ER QIAN HUDzungaria Hogfennel*; Hog’s Fennel; Common Hogfennel; Sweet Cicely; Russian Hogfennel*; Narrowfruit Hogfennel*; Wild Carrot Fruit; Garden Chervil; Common Prangos

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039379

Npass

NPC98028

Tcmid

17014

Sym Map

SMIT17151

Tcm Id

192823494

Pub Chem

8616

Tcmbank

TCMBANKIN033849TCMBANKIN053925

Etcm Ingredient

Peucedanin

Itcmdb Generated

ITX-INGREDIENT-92DC74177254ITX-INGREDIENT-567A6ADB98F8

Attributes

Merged source attributes and domain-specific metadata.

3.68188

2.18186

2.29547

Bic

0.76588

Cic

0.56604

Phi

2.76653

Sic

0.86674

Log D

3.461

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

3.461

Chi 0

13.5685

Chi 1

9.09655

Chi 2

8.54939

In Ch I

InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3

Mol Wt

258.273

Pmi X

73.5027

Energy

51.71

Sc 3 C

Sc 3 P

Smiles

CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC

Zagreb

104

Chi 3 C

1.53025

Chi 3 P

7.19046

Chi V 0

11.0197

Chi V 1

6.14175

Chi V 2

4.79488

Kappa 1

13.9592

Kappa 2

5.41311

Kappa 3

2.49215

Mol Log P

3.671200000000003

Sc 3 Ch

Version

v1,v2

Alog P Mr

70.97

Chi 3 Ch

Dipole X

2.43637

Dipole Y

1.52159

Dipole Z

-0.14507

Iac Mean

1.41086

In Ch Ikey

YQBNJPACAUPNLV-UHFFFAOYSA-N

Is Chiral

Suppress

Tcm Name

准噶尔前胡; 药用前胡; 前胡; 欧洲没药; 俄国前胡; 狭果前胡; 南鹤虱; 奥帕草; 雪维菜; 栓翅芹

Admet Bbb

0.161

Chi V 3 C

0.72009

Chi V 3 P

3.13835

Es Sum D O

11.234

Es Sum T N

E Adj Equ

258.329

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

46.5587

Jurs Rasa

0.75175

Jurs Rncg

0.24884

Jurs Rncs

3.89271

Jurs Rpcg

0.36869

Jurs Rpcs

3.65106

Jurs Rpsa

0.24824

Jurs Sasa

434.378

Jurs Tasa

326.543

Jurs Tpsa

107.834

Num Atoms

Num Bonds

Num Rings

Shadow Xy

72.7837

Shadow Xz

42.4561

Shadow Yz

26.4475

Shadow Nu

2.88977

Tcm Name2

ZHUN GE ER QIAN HU

V Adj Equ

187.272

V Adj Mag

226.477

Mol2 Path

/TCM_database/2003_3d_all/6745.mol2

Reference

5, 658, 4071

Chi V 3 Ch

Dipole Mag

2.87614

Es Sum Aa N

Es Sum Aa O

5.812

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

10.603

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.1407

Kappa 2 Am

4.32959

Kappa 3 Am

1.89193

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

3.654

Es Sum Aa Nh

Es Sum Aaa C

1.564

Es Sum Aas C

2.918

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.144

Es Sum Dss C

-0.367

Es Sum S Ch3

5.713

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-77.8849

Jurs Dpsa 3

44.5979

Jurs Fnsa 1

0.58965

Jurs Fnsa 2

-0.82034

Jurs Fnsa 3

-0.08303

Jurs Fpsa 1

0.41034

Jurs Fpsa 2

0.32326

Jurs Fpsa 3

0.01964

Jurs Pnsa 1

256.131

Jurs Pnsa 2

-356.337

Jurs Pnsa 3

-36.0661

Jurs Ppsa 1

178.246

Jurs Ppsa 3

8.53182

Jurs Wnsa 1

111.258

Jurs Wnsa 2

-154.785

Jurs Wnsa 3

-15.6663

Jurs Wpsa 1

77.4262

Jurs Wpsa 3

3.70603

Num Pi Bonds

Tcm Name En

Dzungaria Hogfennel*; Hog’s Fennel; Common Hogfennel; Sweet Cicely; Russian Hogfennel*; Narrowfruit Hogfennel*; Wild Carrot Fruit; Garden Chervil; Common Prangos

Admet Psa 2 D

47.715

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

0.219

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

3.461

Admet Ext Ppb

2.4372

Drug Likeness

0.658

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

3.07972

Shadow Xyfrac

0.6481

Shadow Xzfrac

0.66605

Shadow Yzfrac

0.68055

Strain Energy

24.87

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

258.089

Molecular Sasa

437.677

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.5721

Shadow Ylength

8.27443

Shadow Zlength

4.69659

Admet Bbb Level

Isomeric Smiles

CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC

Molecular Savol

387.699

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.22447

Admet Solubility

-4.947

Canonical Smiles

CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC

Herb Alias Names

133-26-6Oreoselone methyl etherPeutsedin4-Methoxy-5-isopropylfuro(2,3:6,7)coumarinBRN 02344733-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one3-Methoxy-2-(1-methylethyl)-7H-furo(3,2-g)(1)benzopyran-7-oneCHEBI:8034N021633LOB

Minimized Energy

26.84

Molecular Weight

258.090

Molecular Volume

203.39

Molecular Weight

258.27 g/mol

Num Macro Chains

Molecular Formula

C15H14O4

Molecular Formula

C15H14O4

Molecular Formula

C15H14O4

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

72.2907

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.268

Admet Ext Hepatotoxic

1.3822

Admet Unknown Alog P98

Molecular Surface Area

261.1

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

48.67

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.165

Admet Ext Ppb Applicability#Md

11.2422

Fda Maximum Daily Dose (Fdamdd)

0.738

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.1687

Admet Ext Ppb Applicability#Mdpvalue

0.363743

Molecular Fractional Polar Surface Area

0.186

Admet Ext Hepatotoxic Applicability#Md

10.225

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000017

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.053963

Quantitative Estimate Of Drug Likeness（Qed）

0.658