IngredientID 22839

Isopimpinellin

C13H10O5

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22839
Core Entity Id: 28571
Source Entity Count: 1
Preferred Name: Isopimpinellin
Name En
Pubchem Id: 68079
Smiles Canonical: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Molecular Formula: C13H10O5
Molecular Weight: 246.2180
Inchikey: DFMAXQKDIGCMTL-UHFFFAOYSA-N
Inchi: InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
Isomeric Smiles: COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Cas Id: 482-27-9
Ob Score: 25.9287
Mol Logp: 2.5564
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.6500
Polar Surface Area: 57.9000
Molecular Volume: 183.1600
Alogp: 2.1700

Names

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

Name

Isopimpinellin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isopimpinellin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isopimpinellin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

isopimpinellin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isopimpinellin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

20GCF755G6

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxy-7-oxofuro[3,2-g]chromene

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

4,9-Dimethoxy-furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4,9-Dimethoxy-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

4,9-dimethoxy-7-furo[3,2-g]chromenone

Role

alias

Source

TCMBank

Preferred

Name

4,9-dimethoxyfuro[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

482-27-9

Role

alias

Source

HERB_v2

Preferred

Name

482-27-9

Role

alias

Source

TCMBank

Preferred

Name

482-27-9

Role

alias

Source

itcmdb_public

Preferred

Name

4CN-1065

Role

alias

Source

TCMBank

Preferred

Name

5, 8-Dimethoxypsoralene

Role

alias

Source

TCMBank

Preferred

Name

5,8-Dimethoxy-6,7-furanocoumarin

Role

alias

Source

TCMBank

Preferred

Name

5,8-Dimethoxy-6,7-furanocoumarin

Role

alias

Source

itcmdb_public

Preferred

Name

5,8-Dimethoxy-6,7-furanocoumarin

Role

alias

Source

HERB_v2

Preferred

Name

5,8-Dimethoxypsoralen

Role

alias

Source

HERB_v2

Preferred

Name

5,8-Dimethoxypsoralen

Role

alias

Source

itcmdb_public

Preferred

Name

5,8-Dimethoxypsoralene

Role

alias

Source

HERB_v2

Preferred

Name

5,8-Dimethoxypsoralene

Role

alias

Source

itcmdb_public

Preferred

Name

5,8-dimethoxypsoralen

Role

alias

Source

TCMBank

Preferred

Name

5,9-Dimethoxypsoralen

Role

alias

Source

TCMBank

Preferred

Name

5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

5,9-dimethoxyfurano[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)(9CI)

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3, 4,9-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one,4,9-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

AC1L28ZK

Role

alias

Source

TCMBank

Preferred

Name

AC1Q6AY5

Role

alias

Source

TCMBank

Preferred

Name

ACon1_002361

Role

alias

Source

TCMBank

Preferred

Name

AG-667/03555034

Role

alias

Source

TCMBank

Preferred

Name

AKOS000278000

Role

alias

Source

TCMBank

Preferred

Name

AN-45204

Role

alias

Source

TCMBank

Preferred

Name

BAS 00704724

Role

alias

Source

TCMBank

Preferred

Name

BDBM50361386

Role

alias

Source

TCMBank

Preferred

Name

BRD-K72253829-001-02-8

Role

alias

Source

TCMBank

Preferred

Name

BRD-K72253829-001-03-6

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002704

Role

alias

Source

TCMBank

Preferred

Name

C-14994

Role

alias

Source

TCMBank

Preferred

Name

C02162

Role

alias

Source

TCMBank

Preferred

Name

CC-29668

Role

alias

Source

TCMBank

Preferred

Name

CCG-38585

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4347

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4347

Role

alias

Source

itcmdb_public

Preferred

Name

CCRIS 4347

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:28853

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL140796

Role

alias

Source

TCMBank

Preferred

Name

CTK4J0725

Role

alias

Source

TCMBank

Preferred

Name

DFMAXQKDIGCMTL-UHFFFAOYSA-

Role

alias

Source

TCMBank

Preferred

Name

DFMAXQKDIGCMTL-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

DTXSID30197457

Role

alias

Source

TCMBank

Preferred

Name

Dimethylpsoralen

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_006250

Role

alias

Source

TCMBank

Preferred

Name

FT-0603412

Role

alias

Source

TCMBank

Preferred

Name

HMS2270M12

Role

alias

Source

TCMBank

Preferred

Name

I0861

Role

alias

Source

TCMBank

Preferred

Name

I14-13386

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

Role

alias

Source

TCMBank

Preferred

Name

Isopimpinellin (4,9-Dimethoxypsoralen)

Role

alias

Source

TCMBank

Preferred

Name

Isopimpinellin, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

KBio1_001194

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001104

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003672

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006240

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002204

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001923

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001104

Role

alias

Source

TCMBank

Preferred

Name

LS-70709

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5163280216

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000706

Role

alias

Source

TCMBank

Preferred

Name

MFCD00017407

Role

alias

Source

TCMBank

Preferred

Name

MLS000876836

Role

alias

Source

TCMBank

Preferred

Name

MolPort-000-882-064

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095569-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095569-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00095569-03

Role

alias

Source

TCMBank

Preferred

Name

NCI60_003765

Role

alias

Source

TCMBank

Preferred

Name

NSC 401288

Role

alias

Source

TCMBank

Preferred

Name

NSC217988

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_132007

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_593894

Role

alias

Source

TCMBank

Preferred

Name

Q-100529

Role

alias

Source

TCMBank

Preferred

Name

SC-97796

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL498907

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066520.P001

Role

alias

Source

TCMBank

Preferred

Name

SMR000440593

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000276

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM300012

Role

alias

Source

TCMBank

Preferred

Name

SR-01000778471

Role

alias

Source

TCMBank

Preferred

Name

SR-01000778471-2

Role

alias

Source

TCMBank

Preferred

Name

ST50308983

Role

alias

Source

TCMBank

Preferred

Name

ST5308983

Role

alias

Source

TCMBank

Preferred

Name

STK368476

Role

alias

Source

TCMBank

Preferred

Name

SpecPlus_000154

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000308

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001232

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001442

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000023

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000624

Role

alias

Source

TCMBank

Preferred

Name

TR-031106

Role

alias

Source

TCMBank

Preferred

Name

UNII-20GCF755G6

Role

alias

Source

TCMBank

Preferred

Name

W1277

Role

alias

Source

TCMBank

Preferred

Name

ZB010380

Role

alias

Source

TCMBank

Preferred

Name

ZINC00314951

Role

alias

Source

TCMBank

Preferred

Name

ZINC314951

Role

alias

Source

TCMBank

Preferred

Name

isopimpinellin

Role

alias

Source

TCMBank

Preferred

Name

Isopimpinelline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

蛇床子

Role

TCM_name

Source

TCMBank

Preferred

Name

Cnidium monnieri

Role

TCM_name_en

Source

TCMBank

Preferred

Name

20.解毒杀虫燥湿止痒药(8-8)

Role

level1_name

Source

TCMBank

Preferred

Name

parasites destroying

Role

level1_name_en

Source

TCMBank

Preferred

Name

防风;白芷

Role

TCM_name

Source

TCMBank

Preferred

Name

Saposhnikovia divaricata

Role

TCM_name_en

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

臭草;独活;飞龙掌血;枸橼叶;朗读;门东萨;蛇床子;永宁独活

Role

TCM_name

Source

TCMBank

Preferred

Name

CHOU CAO; DU HUO; FEI LONG ZHANG XUE; JU YUAN YE; LANG DU; Thamnosma rhodesica (Rutaceae); SHE CHUANG ZI; YONG NING DU HUO; LANG DU ; Niphogeton ternata; DU HUO FEI LONG ZHANG XUE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Rue; Doubleteeth Pubescent Angelica; AsiaticToddalia; Medicinal Citron Leaf; Chinese Stellera;Common Cnidium; Yungning Cowparsnip; Chinese SteIIera.

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

20GCF755G64,9-Dimethoxy-7-oxofuro[3,2-g]chromene4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one4,9-Dimethoxy-furo[3,2-g]chromen-7-one4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one4,9-dimethoxy-7-furo[3,2-g]chromenone4,9-dimethoxyfuro[3,2-g]chromen-7-one482-27-94CN-10655, 8-Dimethoxypsoralene5,8-Dimethoxy-6,7-furanocoumarin5,8-Dimethoxypsoralen5,8-Dimethoxypsoralene5,9-Dimethoxypsoralen5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one5,9-dimethoxyfurano[3,2-g]chromen-2-one7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI)(9CI)7H-Furo[3, 4,9-dimethoxy-7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-7H-Furo[3,2-g][1]benzopyran-7-one,4,9-dimethoxy-AC1L28ZKAC1Q6AY5ACon1_002361AG-667/03555034AKOS000278000AN-45204BAS 00704724BDBM50361386BRD-K72253829-001-02-8BRD-K72253829-001-03-6BSPBio_002704C-14994C02162CC-29668CCG-38585CCRIS 4347CHEBI:28853CHEMBL140796CTK4J0725DFMAXQKDIGCMTL-UHFFFAOYSA-DFMAXQKDIGCMTL-UHFFFAOYSA-NDTXSID30197457DimethylpsoralenDivK1c_006250FT-0603412HMS2270M12I0861I14-13386InChI=1/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3Isopimpinellin (4,9-Dimethoxypsoralen)Isopimpinellin, analytical standardKBio1_001194KBio2_001104KBio2_003672KBio2_006240KBio3_002204KBioGR_001923KBioSS_001104LS-70709MCULE-5163280216MEGxp0_000706MFCD00017407MLS000876836MolPort-000-882-064NCGC00095569-01NCGC00095569-02NCGC00095569-03NCI60_003765NSC 401288NSC217988Oprea1_132007Oprea1_593894Q-100529SC-97796SCHEMBL498907SDCCGMLS-0066520.P001SMR000440593SPBio_000276SPECTRUM300012SR-01000778471SR-01000778471-2ST50308983ST5308983STK368476SpecPlus_000154Spectrum2_000308Spectrum3_001232Spectrum4_001442Spectrum5_000023Spectrum_000624TR-031106UNII-20GCF755G6W1277ZB010380ZINC00314951ZINC314951Isopimpinelline蛇床子Cnidium monnieri20.解毒杀虫燥湿止痒药(8-8)parasites destroying防风;白芷Saposhnikovia divaricata1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing臭草;独活;飞龙掌血;枸橼叶;朗读;门东萨;蛇床子;永宁独活CHOU CAO; DU HUO; FEI LONG ZHANG XUE; JU YUAN YE; LANG DU; Thamnosma rhodesica (Rutaceae); SHE CHUANG ZI; YONG NING DU HUO; LANG DU ; Niphogeton ternata; DU HUO FEI LONG ZHANG XUECommon Rue; Doubleteeth Pubescent Angelica; AsiaticToddalia; Medicinal Citron Leaf; Chinese Stellera;Common Cnidium; Yungning Cowparsnip; Chinese SteIIera.

Cross References

Trusted external identifiers retained for this final record.

Cas

482-27-9

Hit

C0154

Herb

HBIN031032

Npass

NPC234536

Tcmid

11598

Tcmsp

MOL003561MOL011746

Sym Map

SMIT00182

Tcm Id

11315113161131711318113191132013183131841318513186131871318813189131901319113192149471494815201152022010720108201093374

Pub Chem

68079

Tcmbank

TCMBANKIN022206TCMBANKIN032395TCMBANKIN054151TCMBANKIN054309

Etcm Ingredient

isopimpinellin

Itcmdb Generated

ITX-INGREDIENT-6AA772AF3782ITX-INGREDIENT-E119600696D8ITX-INGREDIENT-184891682A82ITX-INGREDIENT-07AFCA686E70

Attributes

Merged source attributes and domain-specific metadata.

3.50325

2.32312

2.48307

Bic

0.73676

Cic

0.66666

Phi

2.51695

Sic

0.84012

Log D

2.17

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

2.17

Chi 0

12.6983

Chi 1

8.75755

Chi 2

7.64875

In Ch I

InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

Mol Wt

246.218

Pmi X

133.391

Cas Id

482-27-9

Energy

54.69

Sc 3 C

Sc 3 P

Smiles

COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

Zagreb

37 Flag

Chi 3 C

1.10517

Chi 3 P

6.98471

Chi V 0

9.85064

Chi V 1

5.30963

Chi V 2

3.72712

C Count

Kappa 1

13.005

Kappa 2

5.17479

Kappa 3

2.07679

Mol Log P

2.556400000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

63.391

Chi 3 Ch

Dipole X

-1.76606

Dipole Y

1.07012

Dipole Z

7e-05

Iac Mean

1.48826

In Ch Ikey

DFMAXQKDIGCMTL-UHFFFAOYSA-N

Is Chiral

Ob Score

25.9286556525.92865625.929

Suppress

Tcm Name

蛇床子

Admet Bbb

-0.38

Chi V 3 C

0.39657

Chi V 3 P

2.80854

Es Sum D O

11.331

Es Sum T N

E Adj Equ

238.874

E Adj Mag

339.763

Hba Count

Hbd Count

Iac Total

41.6713

Jurs Rasa

0.71193

Jurs Rncg

0.21634

Jurs Rncs

3.01344

Jurs Rpcg

0.29072

Jurs Rpcs

2.87894

Jurs Rpsa

0.28806

Jurs Sasa

395.91

Jurs Tasa

281.861

Jurs Tpsa

114.049

Num Atoms

Num Bonds

Num Rings

Shadow Xy

68.7522

Shadow Xz

31.0616

Shadow Yz

30.5271

Shadow Nu

3.30481

Tcm Name2

CHOU CAO; DU HUO; FEI LONG ZHANG XUE; JU YUAN YE; LANG DU; Thamnosma rhodesica (Rutaceae); SHE CHUANG ZI; YONG NING DU HUO; LANG DU ; Niphogeton ternata; DU HUO FEI LONG ZHANG XUE

V Adj Equ

174.706

V Adj Mag

212.877

Mol2 Path

/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/蛇床子/3D/Isopimpinelline.mol2

Reference

6, 541, 1521, 1851, 3797, 4156, 5486, 5508

Chi V 3 Ch

Dipole Mag

2.06496

Es Sum Aa N

Es Sum Aa O

5.363

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

15.815

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

11.1582

Kappa 2 Am

4.06026

Kappa 3 Am

1.52875

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

3.313

Es Sum Aa Nh

Es Sum Aaa C

1.27

Es Sum Aas C

1.98

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.991

Es Sum Dss C

-0.451

Es Sum S Ch3

3.05

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

90.041

Jurs Dpsa 3

46.2646

Jurs Fnsa 1

0.38628

Jurs Fnsa 2

-0.62116

Jurs Fnsa 3

-0.08105

Jurs Fpsa 1

0.61371

Jurs Fpsa 2

0.61333

Jurs Fpsa 3

0.0358

Jurs Pnsa 1

152.934

Jurs Pnsa 2

-245.922

Jurs Pnsa 3

-32.0877

Jurs Ppsa 1

242.975

Jurs Ppsa 3

14.1769

Jurs Wnsa 1

60.5482

Jurs Wnsa 2

-97.3627

Jurs Wnsa 3

-12.7038

Jurs Wpsa 1

96.1963

Jurs Wpsa 3

5.61278

Num Pi Bonds

Tcm Name En

Cnidium monnieri

Level1 Name

20.解毒杀虫燥湿止痒药(8-8)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

56.645

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

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.17

Admet Ext Ppb

-4.09995

Drug Likeness

0.65

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

2.66578

Shadow Xyfrac

0.55757

Shadow Xzfrac

0.81286

Shadow Yzfrac

0.81818

Strain Energy

25.96

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

246.053

Molecular Sasa

414.5

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.2377

Shadow Ylength

10.9725

Shadow Zlength

3.40039

Level1 Name En

parasites destroying

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

Molecular Savol

370.043

Molecule Weight

246.23

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.83039

Admet Solubility

-3.715

Canonical Smiles

COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

Herb Alias Names

482-27-95,8-Dimethoxypsoralen5,8-Dimethoxypsoralene4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one4,9-dimethoxyfuro[3,2-g]chromen-7-one5,8-Dimethoxy-6,7-furanocoumarin4,9-Dimethoxy-furo[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-CCRIS 4347

Minimized Energy

28.73

Molecular Weight

246.050

Molecular Volume

183.16

Molecular Weight

246.22

Molecule Formula

C13H10O5

Num Macro Chains

Molecular Formula

C13H10O5+

Molecular Formula

C13H10O5

Molecular Formula

C13H10O5

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

78.3214

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.054

Admet Ext Hepatotoxic

-0.646847

Admet Unknown Alog P98

Molecular Surface Area

239.16

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

57.9

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.188

Admet Ext Ppb Applicability#Md

11.1282

Fda Maximum Daily Dose (Fdamdd)

0.184

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.8777

Admet Ext Ppb Applicability#Mdpvalue

0.420536

Molecular Fractional Polar Surface Area

0.242

Admet Ext Hepatotoxic Applicability#Md

10.0988

Admet Ext Cyp2 D6 Applicability#Mdpvalue

3e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.072391

Quantitative Estimate Of Drug Likeness（Qed）

0.462