IngredientID 13295

Byak-angelicin

C17H18O7

Relationship Network

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

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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13295
Core Entity Id: 17945
Source Entity Count: 1
Preferred Name: Byak-angelicin
Name En
Pubchem Id: 10211
Smiles Canonical: COc1c2ccoc2c(OC[C@H](O)C(C)(C)O)c2oc(=O)ccc12
Molecular Formula: C17H18O7
Molecular Weight: 334.3240
Inchikey: PKRPFNXROFUNDE-LLVKDONJSA-N
Inchi: InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1
Isomeric Smiles: CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
Cas Id
Ob Score: 27.6707
Mol Logp: 2.0584
Num H Donors: 2
Num H Acceptors: 7
Num Rotatable Bonds: 5
Drug Likeness: 0.6880
Polar Surface Area: 98.3600
Molecular Volume: 256.9000
Alogp: 1.7020

Names

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

Name

(+)-byakangelicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-byakangelicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Byak-angelicin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Byak-angelicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Byakangelicin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

大前胡;臭草;狭果前胡;羽状芸香;红独活;白芷;欧洲独活

Role

TCM_name

Source

TCMBank

Preferred

Name

红独活

Role

TCM_name

Source

TCMBank

Preferred

Name

DA QIAN HU; CHOU CAO; GUANG HUA DANG HUI; XIA GUO QIAN HU; YU ZHUANG YUN XIANG; HONG DU HUO; BAI ZHI; OU ZHOU DU HUO; Citrus sp.

Role

TCM_name2

Source

TCMBank

Preferred

Name

HONG DU HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Big HogfenneI*; Common Rue;Narrowfruit Hogfennel* ; Pinnate Rue* ; Red Cowparsnip* ; Dahurian AngeIica; European Cowparsnip*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Red Cowparsnip*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+/-)-byakangelicin

Role

alias

Source

TCMBank

Preferred

Name

(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

482-25-7

Role

alias

Source

TCMBank

Preferred

Name

482-25-7

Role

alias

Source

HERB_v2

Preferred

Name

482-25-7

Role

alias

Source

itcmdb_public

Preferred

Name

7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-,

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, (R)-

Role

alias

Source

TCMBank

Preferred

Name

9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-(2,3-dihydroxy-2-methylbutoxy)-4-methoxy-7H-furo[3,2-g][l]benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7-furo[3,2-g]chromenone

Role

alias

Source

TCMBank

Preferred

Name

9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

9-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

AC1NST7W

Role

alias

Source

TCMBank

Preferred

Name

Biacangelicin

Role

alias

Source

TCMBank

Preferred

Name

Biacangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Biacangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Bjacangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Bjacangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Bjacangelicin

Role

alias

Source

TCMBank

Preferred

Name

Bjakangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Bjakangelicin

Role

alias

Source

TCMBank

Preferred

Name

Bjakangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Byacangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Byacangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Byakangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Byakangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Byakangelicine

Role

alias

Source

itcmdb_public

Preferred

Name

Byakangelicine

Role

alias

Source

HERB_v2

Preferred

Name

Byankagelicine

Role

alias

Source

itcmdb_public

Preferred

Name

Byankagelicine

Role

alias

Source

HERB_v2

Preferred

Name

Byankagelicine

Role

alias

Source

TCMBank

Preferred

Name

C09141

Role

alias

Source

TCMBank

Preferred

Name

MLS000574875

Role

alias

Source

TCMBank

Preferred

Name

PKRPFNXROFUNDE-NSHDSACASA-N

Role

alias

Source

TCMBank

Preferred

Name

SMR000156212

Role

alias

Source

TCMBank

Preferred

Name

ZINC13380829

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-byakangelicinByakangelicin大前胡;臭草;狭果前胡;羽状芸香;红独活;白芷;欧洲独活红独活DA QIAN HU; CHOU CAO; GUANG HUA DANG HUI; XIA GUO QIAN HU; YU ZHUANG YUN XIANG; HONG DU HUO; BAI ZHI; OU ZHOU DU HUO; Citrus sp.HONG DU HUOBig HogfenneI*; Common Rue;Narrowfruit Hogfennel* ; Pinnate Rue* ; Red Cowparsnip* ; Dahurian AngeIica; European Cowparsnip*Red Cowparsnip*(+/-)-byakangelicin(R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one482-25-77H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 9-(2,3-DIHYDROXY-3-METHYLBUTOXY)-4-METHOXY-,7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, (R)-9-(2,3-Dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one9-(2,3-dihydroxy-2-methylbutoxy)-4-methoxy-7H-furo[3,2-g][l]benzopyran-7-one9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-7-furo[3,2-g]chromenone9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one9-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-oneAC1NST7WBiacangelicinBjacangelicinBjakangelicinByacangelicinByakangelicineByankagelicineC09141MLS000574875PKRPFNXROFUNDE-NSHDSACASA-NSMR000156212ZINC13380829

Cross References

Trusted external identifiers retained for this final record.

Cas

482-25-7

Hit

C1202

Herb

HBIN019189HBIN019190HBIN019191HBIN019192

Npass

NPC179037NPC224165

Tcmid

283330700

Tcmsp

MOL005786

Sym Map

SMIT07497SMIT14541

Tcm Id

118821188311884118851623020924209256040993099319932

Pub Chem

102115315583

Tcmbank

TCMBANKIN015055TCMBANKIN016812TCMBANKIN038160TCMBANKIN055292TCMBANKIN059084

Etcm Ingredient

Byak-angelicinByakangelicin

Itcmdb Generated

ITX-INGREDIENT-7BC014694EF8ITX-INGREDIENT-7C8554DCCE40ITX-INGREDIENT-9E73A1467E16ITX-INGREDIENT-AFE5EE99556B

Attributes

Merged source attributes and domain-specific metadata.

4.0535

1.99471

2.13343

Bic

0.80356

Cic

0.53145

Phi

4.28682

Sic

0.88408

Log D

1.702

Sc 0

Sc 1

Sc 2

Alog P

1.702

Chi 0

17.4828

Chi 1

11.3247

Chi 2

11.0849

In Ch I

InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

Mol Wt

334.324

Pmi X

231.265231.755

Energy

54.0654.17

Sc 3 C

Sc 3 P

Smiles

C1(=O)Oc(c(OC([H])([H])[C@](C(C([H])([H])[H])(C([H])([H])[H])O[H])([H])O[H])c(oc([H])c2[H])c2c3OC([H])([H])[H])c3C([H])=C1[H]CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

Zagreb

130

37 Flag

Chi 3 C

2.67532

Chi 3 P

8.92472

Chi V 0

13.5295

Chi V 1

7.36879

Chi V 2

6.00346

C Count

Kappa 1

18.7811

Kappa 2

7.31886

Kappa 3

3.75887

Mol Log P

2.058400000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

84.701

Chi 3 Ch

Dipole X

-9.04572-9.09115

Dipole Y

2.260832.37241

Dipole Z

0.104850.26798

Iac Mean

1.48286

In Ch Ikey

PKRPFNXROFUNDE-LLVKDONJSA-N

Is Chiral

Ob Score

27.6706907127.670691

Suppress

Tcm Name

大前胡;臭草;狭果前胡;羽状芸香;红独活;白芷;欧洲独活红独活

Admet Bbb

-1.183

Chi V 3 C

1.25834

Chi V 3 P

3.80543

Es Sum D O

11.623

Es Sum T N

E Adj Equ

348.78

E Adj Mag

490.261

Hba Count

Hbd Count

Iac Total

62.2803

Jurs Rasa

0.656910.65778

Jurs Rncg

0.158570.15859

Jurs Rncs

5.573535.67497

Jurs Rpcg

0.23566

Jurs Rpcs

2.333722.39064

Jurs Rpsa

0.342210.34308

Jurs Sasa

513.633517.361

Jurs Tasa

337.412340.31

Jurs Tpsa

176.221177.051

Num Atoms

Num Bonds

Num Rings

Shadow Xy

87.782987.8908

Shadow Xz

50.040850.1774

Shadow Yz

38.339338.5979

Shadow Nu

2.59522.61346

Tcm Name2

DA QIAN HU; CHOU CAO; GUANG HUA DANG HUI; XIA GUO QIAN HU; YU ZHUANG YUN XIANG; HONG DU HUO; BAI ZHI; OU ZHOU DU HUO; Citrus sp.HONG DU HUO

V Adj Equ

251.94

V Adj Mag

296.423

Mol2 Path

/TCM_database/2003_3d_all/1047.mol2/TCM_database/2007_3d_all/02833.mol2

Reference

2, 5, 6582, 5, 658, 3797, 5392

Chi V 3 Ch

Dipole Mag

9.355489.36863

Es Sum Aa N

Es Sum Aa O

5.446

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.804

Es Sum Ss O

16.314

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.8148

Kappa 2 Am

6.11865

Kappa 3 Am

3.02973

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

3.168

Es Sum Aa Nh

Es Sum Aaa C

0.975

Es Sum Aas C

1.364

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.859

Es Sum Dss C

-0.553

Es Sum S Ch3

4.44

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-108.835-111.597

Jurs Dpsa 3

73.212973.6732

Jurs Fnsa 1

0.605940.60785

Jurs Fnsa 2

-1.48131-1.48597

Jurs Fnsa 3

-0.11657-0.11665

Jurs Fpsa 1

0.392140.39405

Jurs Fpsa 2

0.483460.48581

Jurs Fpsa 3

0.025760.02597

Jurs Pnsa 1

311.234314.479

Jurs Pnsa 2

-760.846-768.779

Jurs Pnsa 3

-59.8691-60.3459

Jurs Ppsa 1

202.399202.882

Jurs Ppsa 3

13.327213.3438

Jurs Wnsa 1

159.86162.699

Jurs Wnsa 2

-390.795-397.736

Jurs Wnsa 3

-30.7508-31.2206

Jurs Wpsa 1

103.959104.963

Jurs Wpsa 3

6.853796.89499

Num Pi Bonds

Tcm Name En

Big HogfenneI*; Common Rue;Narrowfruit Hogfennel* ; Pinnate Rue* ; Red Cowparsnip* ; Dahurian AngeIica; European Cowparsnip*Red Cowparsnip*

Admet Psa 2 D

98.276

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

-0.209

Es Sum Ss Nh2

Es Sum Sss Ch

-1.144

Es Sum Sss Nh

Es Sum Ssss C

-1.342

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.703

Admet Ext Ppb

-4.58144

Drug Likeness

0.688

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

3.089823.09941

Shadow Xyfrac

0.541740.54668

Shadow Xzfrac

0.603910.60671

Shadow Yzfrac

0.617610.62382

Strain Energy

26.7227.03

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

334.105

Molecular Sasa

512.135

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.650414.7158

Shadow Ylength

10.960311.0246

Shadow Zlength

5.630745.64517

Admet Bbb Level

Isomeric Smiles

CC(C)([C@@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

Molecular Savol

452.069

Molecule Weight

334.35

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-7.95249

Admet Solubility

-2.99

Canonical Smiles

CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O

Minimized Energy

27.1427.34

Molecular Weight

334.110

Molecular Volume

256.9258.27

Molecular Weight

0334.3 g/mol334.321

Molecule Formula

C17H18O7

Num Macro Chains

Molecular Formula

C17H18O7

Molecular Formula

C17H18O7

Molecular Formula

C17H18O7

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

7497.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

149.325

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.281

Admet Ext Hepatotoxic

-1.57006

Admet Unknown Alog P98

Molecular Surface Area

339.48

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

98.36

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.291

Admet Ext Ppb Applicability#Md

13.3343

Fda Maximum Daily Dose (Fdamdd)

0.030

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.767

Admet Ext Ppb Applicability#Mdpvalue

0.001678

Molecular Fractional Polar Surface Area

0.289

Admet Ext Hepatotoxic Applicability#Md

13.1844

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0000011e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.688