IngredientID 22672

Isoimperatorin

C16H14O4

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: 22672
Core Entity Id: 28386
Source Entity Count: 1
Preferred Name: Isoimperatorin
Name En
Pubchem Id: 68081
Smiles Canonical: C=C1C=Cc2c(c(O)c3occc3c2CC=C(C)C)O1
Molecular Formula: C16H14O4
Molecular Weight: 270.2840
Inchikey: IGWDEVSBEKYORK-UHFFFAOYSA-N
Inchi: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3
Isomeric Smiles: CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C
Cas Id: 482-45-1
Ob Score: 45.4640
Mol Logp: 3.8842
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.5350
Polar Surface Area: 42.6000
Molecular Volume: 215.0600
Alogp: 4.2020

Names

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

Name

Isoimperatorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoimperatorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoimperatorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoimperatorin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

isoimperatorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

羌活

Role

TCM_name

Source

TCMBank

Preferred

Name

草本植物羌活 Notopterygium incisum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rhizoma et Radix Notopterygii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

0ZMV066080

Role

alias

Source

itcmdb_public

Preferred

Name

0ZMV066080

Role

alias

Source

TCMBank

Preferred

Name

0ZMV066080

Role

alias

Source

HERB_v2

Preferred

Name

10-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1] benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-(3-Methyl-but-2-enyloxy-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone

Role

alias

Source

TCMBank

Preferred

Name

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

4-PRENYLOXYPSORALEN

Role

alias

Source

HERB_v2

Preferred

Name

4-PRENYLOXYPSORALEN

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3-METHYLBUT-2-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE

Role

alias

Source

TCMBank

Preferred

Name

4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #

Role

alias

Source

TCMBank

Preferred

Name

4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

482-45-1

Role

alias

Source

TCMBank

Preferred

Name

482-45-1

Role

alias

Source

itcmdb_public

Preferred

Name

482-45-1

Role

alias

Source

HERB_v2

Preferred

Name

482I451

Role

alias

Source

TCMBank

Preferred

Name

7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3-methyl-2-buten-1-yl)oxy]-

Role

alias

Source

TCMBank

Preferred

Name

AB0019796

Role

alias

Source

TCMBank

Preferred

Name

AC-8047

Role

alias

Source

TCMBank

Preferred

Name

AC1L28ZP

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6AY9

Role

alias

Source

TCMBank

Preferred

Name

ACN-035226

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000176

Role

alias

Source

TCMBank

Preferred

Name

AIDS-071126

Role

alias

Source

TCMBank

Preferred

Name

AJ-19023

Role

alias

Source

TCMBank

Preferred

Name

AK-23906

Role

alias

Source

TCMBank

Preferred

Name

AKOS015895143

Role

alias

Source

TCMBank

Preferred

Name

AN-8401

Role

alias

Source

TCMBank

Preferred

Name

API0003033

Role

alias

Source

TCMBank

Preferred

Name

AX8008744

Role

alias

Source

TCMBank

Preferred

Name

BDBM50242377

Role

alias

Source

TCMBank

Preferred

Name

BG00617053

Role

alias

Source

TCMBank

Preferred

Name

BRD-K40367461-001-01-0

Role

alias

Source

TCMBank

Preferred

Name

C16976

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:66071

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66071

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:66071

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL448060

Role

alias

Source

TCMBank

Preferred

Name

CI0035

Role

alias

Source

TCMBank

Preferred

Name

CS-5801

Role

alias

Source

TCMBank

Preferred

Name

CTK4J0732

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60197460

Role

alias

Source

TCMBank

Preferred

Name

FT-0656369

Role

alias

Source

TCMBank

Preferred

Name

HMS2268M21

Role

alias

Source

TCMBank

Preferred

Name

HY-N0286

Role

alias

Source

TCMBank

Preferred

Name

I06-0434

Role

alias

Source

TCMBank

Preferred

Name

IGWDEVSBEKYORK-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Iso-imperatorin

Role

alias

Source

TCMBank

Preferred

Name

Iso-imperatorin

Role

alias

Source

itcmdb_public

Preferred

Name

Iso-imperatorin

Role

alias

Source

HERB_v2

Preferred

Name

Isoimperatorin, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

KB-294187

Role

alias

Source

TCMBank

Preferred

Name

KS-00000NN4

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5468436292

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000090

Role

alias

Source

TCMBank

Preferred

Name

MFCD00272155

Role

alias

Source

TCMBank

Preferred

Name

MLS000574919

Role

alias

Source

TCMBank

Preferred

Name

MLS001048978

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-740-269

Role

alias

Source

TCMBank

Preferred

Name

N1746

Role

alias

Source

TCMBank

Preferred

Name

NCGC00180809-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00180809-02!4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_630212

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_655950

Role

alias

Source

TCMBank

Preferred

Name

Q-100533

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15090959

Role

alias

Source

TCMBank

Preferred

Name

SMR000156243

Role

alias

Source

TCMBank

Preferred

Name

ST24047429

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-27740

Role

alias

Source

TCMBank

Preferred

Name

TR-031434

Role

alias

Source

TCMBank

Preferred

Name

UNII-0ZMV066080

Role

alias

Source

TCMBank

Preferred

Name

UNII-0ZMV066080

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0ZMV066080

Role

alias

Source

itcmdb_public

Preferred

Name

V0302

Role

alias

Source

TCMBank

Preferred

Name

ZB010260

Role

alias

Source

TCMBank

Preferred

Name

ZINC00296185

Role

alias

Source

TCMBank

Preferred

Name

ZINC296185

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

羌活; 白芷; 杭白芷; 宽叶羌活; 朝鲜当归; 北沙参; 分叉当归; 独活; 祁白芷

Role

TCM_name

Source

TCMBank

Preferred

Name

QIANG HUO; BAI ZHI; QIANG HUO DU HUO ; HANG BAI ZHI; HANG BAI ZHI; KUAN YE QIANG HUO; BEI SHA SHEN; CHAO XIAN DANG GUI; FEN CHA DANG GUI; Niphogeton ternata; DU HUO; QI BAI ZHI; HANG BAI ZHI;

Role

TCM_name2

Source

TCMBank

Preferred

Name

Incised Notopterygium; Angelica dahurica; Dahurian Angelica; Taiwan Angelica; Forbes Notopterygium; Coastal Glehnia; Gigantic Angelica; Furcate Angelica*; Doubleteeth Pubescent Angelica; Qibaizhi Angelica*; Glehnia littoralis

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

羌活草本植物羌活 Notopterygium incisumRhizoma et Radix Notopterygii0ZMV06608010-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1] benzopyran-7-one4-(3-Methyl-but-2-enyloxy-furo[3,2-g]chromen-7-one4-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one4-PRENYLOXYPSORALEN4-[(3-METHYLBUT-2-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one482-45-1482I4517,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-7H-Furo[3,2-g][1]benzopyran-7-one,4-[(3-methyl-2-buten-1-yl)oxy]-AB0019796AC-8047AC1L28ZPAC1Q6AY9ACN-035226ACon1_000176AIDS-071126AJ-19023AK-23906AKOS015895143AN-8401API0003033AX8008744BDBM50242377BG00617053BRD-K40367461-001-01-0C16976CHEBI:66071CHEMBL448060CI0035CS-5801CTK4J0732DTXSID60197460FT-0656369HMS2268M21HY-N0286I06-0434IGWDEVSBEKYORK-UHFFFAOYSA-NIso-imperatorinIsoimperatorin, analytical standardKB-294187KS-00000NN4MCULE-5468436292MEGxp0_000090MFCD00272155MLS000574919MLS001048978MolPort-001-740-269N1746NCGC00180809-01NCGC00180809-02!4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneOprea1_630212Oprea1_655950Q-100533SCHEMBL15090959SMR000156243ST24047429STOCK1N-27740TR-031434UNII-0ZMV066080V0302ZB010260ZINC00296185ZINC2961851.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing羌活; 白芷; 杭白芷; 宽叶羌活; 朝鲜当归; 北沙参; 分叉当归; 独活; 祁白芷QIANG HUO; BAI ZHI; QIANG HUO DU HUO ; HANG BAI ZHI; HANG BAI ZHI; KUAN YE QIANG HUO; BEI SHA SHEN; CHAO XIAN DANG GUI; FEN CHA DANG GUI; Niphogeton ternata; DU HUO; QI BAI ZHI; HANG BAI ZHI;Incised Notopterygium; Angelica dahurica; Dahurian Angelica; Taiwan Angelica; Forbes Notopterygium; Coastal Glehnia; Gigantic Angelica; Furcate Angelica*; Doubleteeth Pubescent Angelica; Qibaizhi Angelica*; Glehnia littoralis

Cross References

Trusted external identifiers retained for this final record.

Cas

482-45-1

Hit

C0151

Herb

HBIN030819

Npass

NPC88445

Tcmid

11459

Tcmsp

MOL001942MOL004552MOL011972

Sym Map

SMIT00133

Tcm Id

106461064710648106491065010651106521065310654106551065610657107531316613167131681316913170131711317213173131741317513176131771548016791200982009920100201013417

Pub Chem

68081

Tcmbank

TCMBANKIN041262TCMBANKIN053729

Etcm Ingredient

Isoimperatorin

Itcmdb Generated

ITX-INGREDIENT-BB9DD79D0FCFITX-INGREDIENT-E9BA5F5C2C4F

Attributes

Merged source attributes and domain-specific metadata.

3.78418

2.23939

2.32071

Bic

0.77119

Cic

0.53774

Phi

3.08481

Sic

0.87557

Log D

4.202

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients,QC ingredients

Alog P

4.202

Chi 0

14.2757

Chi 1

9.57538

Chi 2

8.99871

In Ch I

InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3

Mol Wt

270.284

Pmi X

172.698

Cas Id

482-45-1

Energy

45.66

Sc 3 C

Sc 3 P

Smiles

c12c(c([H])c([H])o1)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3c(OC(=C([H])[H])C([H])=C3[H])c2O[H]

Zagreb

108

37 Flag

Chi 3 C

1.56978

Chi 3 P

7.37006

Chi V 0

11.5647

Chi V 1

6.5084

Chi V 2

5.12066

C Count

Kappa 1

14.9174

Kappa 2

6.01171

Kappa 3

2.84504

Mol Log P

3.884200000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

80.935

Chi 3 Ch

Dipole X

-1.62175

Dipole Y

-0.0464

Dipole Z

-0.00141

Iac Mean

1.32987

In Ch Ikey

IGWDEVSBEKYORK-UHFFFAOYSA-N

Is Chiral

Ob Score

45.46445.4642467445.464247

Suppress

Tcm Name

羌活

Admet Bbb

0.475

Chi V 3 C

0.76269

Chi V 3 P

3.37372

Es Sum D O

Es Sum T N

E Adj Equ

272.747

E Adj Mag

384

Hba Count

Hbd Count

Iac Total

47.8755

Jurs Rasa

0.82853

Jurs Rncg

0.24777

Jurs Rncs

11.2033

Jurs Rpcg

0.25579

Jurs Rpcs

1.91518

Jurs Rpsa

0.17146

Jurs Sasa

452.422

Jurs Tasa

374.849

Jurs Tpsa

77.5738

Num Atoms

Num Bonds

Num Rings

Shadow Xy

79.1939

Shadow Xz

38.1668

Shadow Yz

26.4191

Shadow Nu

3.96404

Tcm Name2

草本植物羌活 Notopterygium incisum

V Adj Equ

199.966

V Adj Mag

240.215

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/草本植物羌活 Notopterygium incisum/structure/isoimperatorin.mol2

Reference

4, 325, 344, 507, 566, 660, 3058, 4154, 4156, 4454, 5392, 5501, 5508, 5516

Chi V 3 Ch

Dipole Mag

1.6224

Es Sum Aa N

Es Sum Aa O

5.393

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.294

Es Sum Ss O

5.575

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

12.9098

Kappa 2 Am

4.77901

Kappa 3 Am

2.14561

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

3.459

Es Sum Aa Nh

Es Sum Aaa C

1.378

Es Sum Aas C

2.441

Es Sum Aas N

Es Sum D Ch2

3.763

Es Sum Dds N

Es Sum Ds Ch

5.886

Es Sum Dss C

1.75

Es Sum S Ch3

4.126

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-292.049

Jurs Dpsa 3

45.5315

Jurs Fnsa 1

0.82276

Jurs Fnsa 2

-1.18245

Jurs Fnsa 3

-0.08879

Jurs Fpsa 1

0.17723

Jurs Fpsa 2

0.0934

Jurs Fpsa 3

0.01185

Jurs Pnsa 1

372.236

Jurs Pnsa 2

-534.964

Jurs Pnsa 3

-40.17

Jurs Ppsa 1

80.1867

Jurs Ppsa 3

5.36153

Jurs Wnsa 1

168.408

Jurs Wnsa 2

-242.03

Jurs Wnsa 3

-18.1738

Jurs Wpsa 1

36.2783

Jurs Wpsa 3

2.42567

Num Pi Bonds

Tcm Name En

Rhizoma et Radix Notopterygii

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

42.299

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

0.765

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.202

Admet Ext Ppb

-2.32227

Drug Likeness

0.535

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

2.81261

Shadow Xyfrac

0.61044

Shadow Xzfrac

0.83088

Shadow Yzfrac

0.80725

Strain Energy

25.43

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

268.11

Molecular Sasa

465.603

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.4941

Shadow Ylength

9.61397

Shadow Zlength

3.40411

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

Molecular Savol

411.987

Molecule Weight

270.3

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.84698

Admet Solubility

-5.084

Canonical Smiles

CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

Herb Alias Names

482-45-1Iso-imperatorinIso Imperatorin4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one4-PRENYLOXYPSORALENUNII-0ZMV066080CHEBI:660714-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one0ZMV066080

Minimized Energy

20.23

Molecular Weight

270.090

Molecular Volume

215.06

Molecular Weight

268.307

Molecule Formula

C16H14O4

Num Macro Chains

Molecular Formula

C16H14O4

Molecular Formula

C17H16O3

Molecular Formula

C16H14O4

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

74.9224

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-4.744

Admet Ext Hepatotoxic

-1.03138

Admet Unknown Alog P98

Molecular Surface Area

278.61

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

42.6

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.16

Admet Ext Ppb Applicability#Md

14.0429

Fda Maximum Daily Dose (Fdamdd)

0.238

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

17.3566

Admet Ext Ppb Applicability#Mdpvalue

8.6e-05

Molecular Fractional Polar Surface Area

0.152

Admet Ext Hepatotoxic Applicability#Md

15.869

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.535