IngredientID 12265

Bergaptol-o-beta-d-glucopyranoside

C17H16O9

Relationship Network

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

Click a node to open it in a new tab

Herb: 4Ingredient: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12265
Core Entity Id: 16801
Source Entity Count: 1
Preferred Name: Bergaptol-o-beta-d-glucopyranoside
Name En
Pubchem Id: 125494
Smiles Canonical: O=c1ccc2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccoc3cc2o1
Molecular Formula: C17H16O9
Molecular Weight: 364.3060
Inchikey: CVAHFYWRHVOEBA-AQFIFQLPSA-N
Inchi: InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1
Isomeric Smiles: C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id
Ob Score: 15.9510
Mol Logp: -0.2821
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 3
Drug Likeness: 0.4610
Polar Surface Area: 138.8200
Molecular Volume: 265.1300
Alogp: 0.0310

Names

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

Name

Bergaptol-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bergaptol-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bergaptol-O-beta -D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

bergaptol; o-beta-d-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北沙蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

Glehnia littoralis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

131623-13-7

Role

alias

Source

HERB_v2

Preferred

Name

131623-13-7

Role

alias

Source

itcmdb_public

Preferred

Name

4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyfuro(3,2-g)chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(beta-D-glucopyranosyloxy)-

Role

alias

Source

HERB_v2

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(beta-D-glucopyranosyloxy)-

Role

alias

Source

itcmdb_public

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Bergaptol O-

Role

alias

Source

HERB_v2

Preferred

Name

Bergaptol O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Bergaptol O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Bergaptol O-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Bergaptol-O-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Bergaptol-O-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Bergaptol-beta-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Bergaptol-beta-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00157149

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00157149

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

Bergaptol-O-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bergaptol-O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北沙参

Role

TCM_name

Source

TCMBank

Preferred

Name

BEI SHA SHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Coastal Glehnia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

bergaptol-o-beta-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

bergaptol-o-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

bergaptol-O-beta -D-glucopyranosidebergaptol; o-beta-d-glucopyranoside北沙蔘Glehnia littoralis131623-13-74-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyfuro(3,2-g)chromen-7-one4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(beta-D-glucopyranosyloxy)-A-D-glucopyranosideBergaptol O-Bergaptol O-beta-D-glucopyranosideBergaptol O-|A-D-glucopyranosideBergaptol-O-glucopyranosideBergaptol-beta-glucopyranosideDTXSID0015714913.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinalBergaptol-O-Β-D-Glucopyranoside北沙参BEI SHA SHENCoastal Glehnia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017914HBIN017915

Npass

NPC236201

Tcmid

2311

Tcmsp

MOL011964

Sym Map

SMIT12791SMIT14461

Tcm Id

218406342

Pub Chem

125494

Tcmbank

TCMBANKIN018821TCMBANKIN021977TCMBANKIN049789

Etcm Ingredient

Bergaptol-O--beta-D-glucopyranosidebergaptol-O-beta -D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-0793CD5C5EBBITX-INGREDIENT-0F2B51308858ITX-INGREDIENT-25BD13FC0462

Attributes

Merged source attributes and domain-specific metadata.

4.1039

1.65403

1.77525

Bic

0.7938

Cic

0.59652

Phi

4.36773

Sic

0.87309

Log D

0.031

Sc 0

Sc 1

Sc 2

Alog P

0.031

Chi 0

18.4219

Chi 1

12.4904

Chi 2

11.5737

In Ch I

InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1

Mol Wt

364.3060000000001

Pmi X

289.98

Energy

72.11

Sc 3 C

Sc 3 P

Smiles

c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]

Zagreb

144

37 Flag

Chi 3 C

1.94094

Chi 3 P

10.5773

Chi V 0

13.3107

Chi V 1

7.90587

Chi V 2

6.01947

C Count

Kappa 1

19.3222

Kappa 2

7.78799

Kappa 3

3.56033

Mol Log P

-0.2821000000000005

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

84.59

Chi 3 Ch

Dipole X

10.3591

Dipole Y

0.31708

Dipole Z

1.19218

Iac Mean

1.53478

In Ch Ikey

CVAHFYWRHVOEBA-AQFIFQLPSA-N

Is Chiral

Ob Score

15.951

Suppress

Tcm Name

北沙蔘

Chi V 3 C

0.77131

Chi V 3 P

4.39115

Es Sum D O

11.48

Es Sum T N

E Adj Equ

400.414

E Adj Mag

552.659

Hba Count

Hbd Count

Iac Total

64.4611

Jurs Rasa

0.44499

Jurs Rncg

0.1258

Jurs Rncs

5.23002

Jurs Rpcg

0.20023

Jurs Rpcs

2.03122

Jurs Rpsa

0.555

Jurs Sasa

507.479

Jurs Tasa

225.827

Jurs Tpsa

281.652

Num Atoms

Num Bonds

Num Rings

Shadow Xy

94.0625

Shadow Xz

41.6011

Shadow Yz

36.3157

Shadow Nu

2.82218

Tcm Name2

BEI SHA SHEN

V Adj Equ

285.467

V Adj Mag

339.763

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/bergaptol-O-beta -D-glucopyranoside.mol2

Reference

4154

Chi V 3 Ch

Dipole Mag

10.4323

Es Sum Aa N

Es Sum Aa O

5.328

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

39.262

Es Sum Ss O

16.292

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

17.3112

Kappa 2 Am

6.55998

Kappa 3 Am

2.88633

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

4.576

Es Sum Aa Nh

Es Sum Aaa C

0.911

Es Sum Aas C

0.842

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.709

Es Sum Dss C

-0.554

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-109.927

Jurs Dpsa 3

109.88

Jurs Fnsa 1

0.6083

Jurs Fnsa 2

-1.90294

Jurs Fnsa 3

-0.18759

Jurs Fpsa 1

0.39169

Jurs Fpsa 2

0.56816

Jurs Fpsa 3

0.02893

Jurs Pnsa 1

308.703

Jurs Pnsa 2

-965.702

Jurs Pnsa 3

-95.1975

Jurs Ppsa 1

198.776

Jurs Ppsa 3

14.683

Jurs Wnsa 1

156.661

Jurs Wnsa 2

-490.074

Jurs Wnsa 3

-48.3108

Jurs Wpsa 1

100.875

Jurs Wpsa 3

7.4513

Num Pi Bonds

Tcm Name En

Glehnia littoralis

Level1 Name

13.补虚药(60-62)

Level2 Name

4.补阴药(17-17)

Admet Psa 2 D

139.907

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

-0.574

Es Sum Ss Nh2

Es Sum Sss Ch

-7.111

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.031

Admet Ext Ppb

-16.8209

Drug Likeness

0.461

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

3.66807

Shadow Xyfrac

0.65769

Shadow Xzfrac

0.701

Shadow Yzfrac

0.71661

Strain Energy

31.68

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

364.079

Molecular Sasa

516.012

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.9415

Shadow Ylength

11.0512

Shadow Zlength

4.58564

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

yin-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Molecular Savol

458.546

Molecule Weight

364.33

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-9.36758

Admet Solubility

-2.224

Canonical Smiles

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

Bergaptol-O-glucopyranoside131623-13-7Bergaptol-beta-glucopyranoside4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-oneBergaptol O-beta-D-glucopyranosideBergaptol O-|A-D-glucopyranosideDTXSID001571497H-Furo(3,2-g)(1)benzopyran-7-one, 4-(beta-D-glucopyranosyloxy)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyfuro(3,2-g)chromen-7-one

Minimized Energy

40.43

Molecular Weight

364.080

Molecular Volume

265.13

Molecular Weight

0364.304

Molecule Formula

C17H16O9

Num Macro Chains

Molecular Formula

C17H16O9

Molecular Formula

C17H16O9

Molecular Formula

C17H16O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

12791.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

220.328

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.321

Admet Ext Hepatotoxic

-2.37631

Admet Unknown Alog P98

Molecular Surface Area

323.89

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

138.82

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.426

Admet Ext Ppb Applicability#Md

15.0282

Fda Maximum Daily Dose (Fdamdd)

0.0150.027

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.9447

Admet Ext Ppb Applicability#Mdpvalue

1e-06

Molecular Fractional Polar Surface Area

0.428

Admet Ext Hepatotoxic Applicability#Md

13.159

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

1e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.461