IngredientID 13296

Byakangelicol

C17H16O6

Relationship Network

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Herb: 9Ingredient: 1Target: 10Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13296
Core Entity Id: 17947
Source Entity Count: 1
Preferred Name: Byakangelicol
Name En
Pubchem Id: 3055167
Smiles Canonical: CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Molecular Formula: C17H16O6
Molecular Weight: 316.3090
Inchikey: ORBITTMJKIGFNH-LLVKDONJSA-N
Inchi: InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
Isomeric Smiles: CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C
Cas Id: 26091-79-2
Ob Score: 41.4229
Mol Logp: 3.1040
Num H Donors: 0
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.5440
Polar Surface Area: 70.4300
Molecular Volume: 246.9500
Alogp: 2.4690

Names

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

Name

Bya-Kangelicol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+/-)-byakangelicol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bya-Kangelicol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Byakangelicol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Byakangelicol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

byakangelicol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

白芷

Role

TCM_name

Source

TCMBank

Preferred

Name

Angelica dahurica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+/-)-byakangelicol

Role

alias

Source

HERB_v2

Preferred

Name

(+/-)-byakangelicol

Role

alias

Source

TCMBank

Preferred

Name

(+/-)-byakangelicol

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

26091-79-2

Role

alias

Source

HERB_v2

Preferred

Name

26091-79-2

Role

alias

Source

itcmdb_public

Preferred

Name

61046-59-1

Role

alias

Source

HERB_v2

Preferred

Name

61046-59-1

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80800

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80800

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1934196

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1934196

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70180727

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70180727

Role

alias

Source

itcmdb_public

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

Aliases

Additional names normalized into the restored final schema.

Bya-Kangelicol(+/-)-byakangelicol白芷Angelica dahurica(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one26091-79-261046-59-17H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)-9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-oneCHEBI:80800CHEMBL1934196DTXSID701807271.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

26091-79-2

Herb

HBIN019193HBIN019194HBIN019195

Npass

NPC144288

Tcmid

28343070132960

Tcmsp

MOL005800

Sym Map

SMIT07508SMIT19117SMIT22738

Tcm Id

118861188711888118891394013941139421394314719147201580415805172491725017251172521902024528

Pub Chem

3055167

Tcmbank

TCMBANKIN014642TCMBANKIN031005TCMBANKIN041032TCMBANKIN059475

Etcm Ingredient

Byakangelicol

Itcmdb Generated

ITX-INGREDIENT-9A90E734EECBITX-INGREDIENT-E4D7383275D7ITX-INGREDIENT-E801882F7CCFITX-INGREDIENT-F3E10CB46D5F

Attributes

Merged source attributes and domain-specific metadata.

4.08877

1.72789

1.84809

Bic

0.81055

Cic

0.43478

Phi

3.17558

Sic

0.90388

Log D

2.469

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

2.469

Chi 0

16.1899

Chi 1

11.0092

Chi 2

10.7075

In Ch I

InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1

Mol Wt

316.309

Pmi X

220.279226.913

Cas Id

26091-79-2

Energy

104.53105.59

Sc 3 C

Sc 3 P

Smiles

CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)Cc1([H])c(c(OC([H])([H])[H])c(C([H])=C([H])C(=O)O2)c2c3OC([H])([H])[C@@]4(C(C([H])([H])[H])(C([H])([H])[H])O4)[H])c3oc1[H]c12c(oc([H])c1[H])c(OC([H])([H])[C@@]3([H])OC3(C([H])([H])[H])C([H])([H])[H])c4c(C([H])=C([H])C(=O)O4)c2OC([H])([H])[H]

Zagreb

132

37 Flag

Chi 3 C

2.29998

Chi 3 P

8.87519

Chi V 0

13.0433

Chi V 1

7.32681

Chi V 2

6.043946.04395

C Count

Kappa 1

16.4674

Kappa 2

6.06374

Kappa 3

3.01783

Mol Log P

3.104000000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

81.191

Chi 3 Ch

0.20412

Dipole X

-3.044322.88228

Dipole Y

0.099541.19635

Dipole Z

-1.170290.53542

Iac Mean

1.46497

In Ch Ikey

ORBITTMJKIGFNH-LLVKDONJSA-N

Is Chiral

Ob Score

41.42285241.4228522741.423

Suppress

Tcm Name

杭白芷白芷

Admet Bbb

-0.428

Chi V 3 C

1.2084

Chi V 3 P

4.02978

Es Sum D O

11.644

Es Sum T N

E Adj Equ

354.616

E Adj Mag

505.754

Hba Count

Hbd Count

Iac Total

57.134

Jurs Rasa

0.73020.73259

Jurs Rncg

0.17912

Jurs Rncs

5.25875.71931

Jurs Rpcg

0.23389

Jurs Rpcs

2.146662.31613

Jurs Rpsa

0.26740.26979

Jurs Sasa

499.458503.431

Jurs Tasa

364.705368.811

Jurs Tpsa

134.621134.753

Num Atoms

Num Bonds

Num Rings

Shadow Xy

86.19387.395

Shadow Xz

47.531747.8652

Shadow Yz

35.496137.0718

Shadow Nu

2.682633.11557

Tcm Name2

HANG BAI ZHI

V Adj Equ

245.233

V Adj Mag

296.423

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/byakangelicol.mol2/TCM_database/2003_3d_all/1048.mol2

Reference

2, 660

Chi V 3 Ch

0.11785

Dipole Mag

3.16633.26302

Es Sum Aa N

Es Sum Aa O

5.536

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

22.244

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.5927

Kappa 2 Am

5.00513

Kappa 3 Am

2.39938

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

3.344

Es Sum Aa Nh

Es Sum Aaa C

1.251

Es Sum Aas C

1.953

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.018

Es Sum Dss C

-0.46

Es Sum S Ch3

5.554

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-70.5073-74.9637

Jurs Dpsa 3

58.20958.7039

Jurs Fnsa 1

0.570580.57445

Jurs Fnsa 2

-1.15985-1.16772

Jurs Fnsa 3

-0.08666-0.08824

Jurs Fpsa 1

0.425540.42941

Jurs Fpsa 2

0.528620.53342

Jurs Fpsa 3

0.028970.02929

Jurs Pnsa 1

284.983289.197

Jurs Pnsa 2

-579.296-587.863

Jurs Pnsa 3

-43.6228-44.0713

Jurs Ppsa 1

214.234214.475

Jurs Ppsa 3

14.586214.6326

Jurs Wnsa 1

142.337145.591

Jurs Wnsa 2

-289.334-295.949

Jurs Wnsa 3

-21.9611-22.0117

Jurs Wpsa 1

107.121107.852

Jurs Wpsa 3

7.308377.34316

Num Pi Bonds

Tcm Name En

Angelica dahuricaTaiwan Angelica

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

65.575

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

0.35

Es Sum Ss Nh2

Es Sum Sss Ch

-0.001

Es Sum Sss Nh

Es Sum Ssss C

-0.19

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.469

Admet Ext Ppb

-3.02379

Drug Likeness

0.544

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

3.108343.17954

Shadow Xyfrac

0.530950.54196

Shadow Xzfrac

0.610560.67277

Shadow Yzfrac

0.625320.67187

Strain Energy

29.730.4

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

316.095

Molecular Sasa

484.879

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.501814.8363

Shadow Ylength

10.966711.0945

Shadow Zlength

4.761975.40583

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C

Molecular Savol

428.756

Molecule Weight

316.33

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.23194

Admet Solubility

-4.258

Canonical Smiles

CC1(C(O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C

Herb Alias Names

26091-79-29-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-oneCHEMBL1934196CHEBI:80800DTXSID70180727(R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)-61046-59-19-(((2R)-3,3-dimethyloxiran-2-yl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one

Minimized Energy

74.8375.19

Molecular Weight

316.090

Molecular Volume

246.95247.3

Molecular Weight

0316.3 g/mol316.305

Num Macro Chains

Molecular Formula

C17H16O6

Molecular Formula

C17H16O6

Molecular Formula

C17H16O6

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

84.3521

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.817

Admet Ext Hepatotoxic

-1.52885

Admet Unknown Alog P98

Molecular Surface Area

312.11

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

70.43

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.173

Admet Ext Ppb Applicability#Md

12.9532

Fda Maximum Daily Dose (Fdamdd)

0.377

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.2347

Admet Ext Ppb Applicability#Mdpvalue

0.006574

Molecular Fractional Polar Surface Area

0.225

Admet Ext Hepatotoxic Applicability#Md

13.2319

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

1e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.544