IngredientID 12230

Benzyl glucopyranoside

C13H18O6

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: 12Ingredient: 1Target: 3Links: 17

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12230
Core Entity Id: 16761
Source Entity Count: 1
Preferred Name: Benzyl glucopyranoside
Name En
Pubchem Id: 11076492
Smiles Canonical: C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
Molecular Formula: C13H18O6
Molecular Weight: 270.2810
Inchikey: GKHCBYYBLTXYEV-HENWMNBSSA-N
Inchi: InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11?,12-,13-/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)COC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id: 4304-12-05
Ob Score: 12.3948
Mol Logp: -0.9969
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.5600
Polar Surface Area: 99.3800
Molecular Volume: 209.5700
Alogp: -0.5220

Names

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

Name

Benzyl-Β-D- Glucopyranoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Benzyl Alcoholo-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Benzyl Beta -D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Benzyl Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Benzyl alcohol O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Benzyl alcoholo-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Benzyl alcoholo-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzyl beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzyl beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Benzyl glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzyl glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Benzyl glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Benzyl glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Benzyl-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Benzyl-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Benzyl-Β-D- Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Benzyl-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

benzyl beta -D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

北沙蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

大花淫羊藿变种

Role

TCM_name

Source

TCMBank

Preferred

Name

桑枝

Role

TCM_name

Source

TCMBank

Preferred

Name

砂仁

Role

TCM_name

Source

TCMBank

Preferred

Name

DA HUA YIN YANG HUO BIAN ZHONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glehnia littoralis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Large-flowered Epimedium Variety

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Morus alba

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Villous amomum fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R,4S,5S,6R)-2-(Benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R,4S,5S,6R)-2-(Benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(phenylmethoxy)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(phenylmethoxy)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(3R,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Benzyl-D-Glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1-O-Benzyl-D-Glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

124492-59-7

Role

alias

Source

itcmdb_public

Preferred

Name

124492-59-7

Role

alias

Source

HERB_v2

Preferred

Name

34246-23-6

Role

alias

Source

itcmdb_public

Preferred

Name

34246-23-6

Role

alias

Source

HERB_v2

Preferred

Name

4304-12-5

Role

alias

Source

TCMBank

Preferred

Name

4304-12-5

Role

alias

Source

itcmdb_public

Preferred

Name

4304-12-5

Role

alias

Source

HERB_v2

Preferred

Name

7ILL1IJM8R

Role

alias

Source

itcmdb_public

Preferred

Name

7ILL1IJM8R

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_002322

Role

alias

Source

TCMBank

Preferred

Name

AIDS-186169

Role

alias

Source

TCMBank

Preferred

Name

BENZYL ?-D-GLUCOPYRANOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

Benzyl .beta.-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Benzyl .beta.-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Benzyl .beta.-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Benzyl D-Glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Benzyl D-Glucopyranoside (An a-b mixture)

Role

alias

Source

itcmdb_public

Preferred

Name

Benzyl D-Glucopyranoside (An a-b mixture)

Role

alias

Source

HERB_v2

Preferred

Name

Benzyl alpha-D-mannopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Benzyl b-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Benzyl b-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

GKHCBYYBLTXYEV-HENWMNBSSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

GKHCBYYBLTXYEV-HENWMNBSSA-N

Role

alias

Source

HERB_v2

Preferred

Name

Phenylmethyl D-Glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Phenylmethyl D-Glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4866754

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4866754

Role

alias

Source

HERB_v2

Preferred

Name

TimTec1_005150

Role

alias

Source

TCMBank

Preferred

Name

benzyl alcoholo-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

benzyl glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

benzyl glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

benzyl glucoside

Role

alias

Source

HERB_v2

Preferred

Name

benzyl- D- glucopyrano- side

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.祛风湿清热药(5-8)

Role

level2_name

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Benzyl-Β-D- GlucopyranosideBenzyl Alcoholo-Β-D-GlucopyranosideBenzyl Beta -D-glucopyranosideBenzyl alcohol O-β-D-glucopyranosideBenzyl alcoholo-beta-d-glucopyranosideBenzyl beta-d-glucopyranosideBenzyl-d-glucopyranosideBenzyl-β-D-glucopyranoside北沙蔘大花淫羊藿变种桑枝砂仁DA HUA YIN YANG HUO BIAN ZHONGGlehnia littoralisLarge-flowered Epimedium VarietyMorus albaVillous amomum fruit(2R,3R,4S,5S,6R)-2-(Benzyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-(benzyloxy)-6-methylol-tetrahydropyran-3,4,5-triol(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(phenylmethoxy)oxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(phenylmethoxy)tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol(3R,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol1-O-Benzyl-D-Glucopyranose124492-59-734246-23-64304-12-57ILL1IJM8RACon1_002322AIDS-186169BENZYL ?-D-GLUCOPYRANOSIDEBenzyl .beta.-D-glucopyranosideBenzyl D-GlucopyranosideBenzyl D-Glucopyranoside (An a-b mixture)Benzyl alpha-D-mannopyranosideBenzyl b-D-glucopyranosideGKHCBYYBLTXYEV-HENWMNBSSA-NPhenylmethyl D-GlucopyranosideSCHEMBL4866754TimTec1_005150benzyl glucosidebenzyl- D- glucopyrano- side13.补虚药(60-62)15.祛风湿药(23-26)16.化湿药(9-9)dampness-resolving medicinaltonifying and replenishing medicinalwind-dampness dispelling medicinal2.祛风湿清热药(5-8)4.补阴药(17-17)wind-dampness dispelling and heat clearing medicinalyin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

4304-12-5

Herb

HBIN017848HBIN017855HBIN017856HBIN017864HBIN017868

Npass

NPC152384

Tcmid

227634771389573916139657

Tcmsp

MOL001337

Sym Map

SMIT03776SMIT14451SMIT22576SMIT22577

Tcm Id

6356

Pub Chem

110764921269689581325416618897757358108

Tcmbank

TCMBANKIN009040TCMBANKIN013915TCMBANKIN014921TCMBANKIN020194TCMBANKIN026154TCMBANKIN031187TCMBANKIN039547TCMBANKIN058358

Etcm Ingredient

Benzyl Beta -D-glucopyranosideBenzyl glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-343F639D6AB3ITX-INGREDIENT-9852326102FAITX-INGREDIENT-9CCDB4AFD4BDITX-INGREDIENT-D9AF69784F85ITX-INGREDIENT-E7EC2D6E102CITX-INGREDIENT-ECDC94778CDAITX-INGREDIENT-F637CB0B4DAEITX-INGREDIENT-FB580B78B93EITX-INGREDIENT-FEEA3E225D36

Attributes

Merged source attributes and domain-specific metadata.

3.28662

1.85247

1.98563

Bic

0.72655

Cic

0.96129

Phi

4.86555

Sic

0.7737

Log D

-0.522

Sc 0

Sc 1

Sc 2

Type

Blood ingredientsBlood ingredients,Other ingredientsOther ingredients

Alog P

-0.522

Chi 0

13.8281

Chi 1

9.13022

Chi 2

7.82284

In Ch I

InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11?,12-,13-/m1/s1InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13?/m1/s1InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9?,10-,11-,12?,13-/m0/s1InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9?,10-,11?,12?,13+/m0/s1

Mol Wt

270.281

Pmi X

104.322108.581108.665

Energy

14.6714.7116.65

Sc 3 C

Sc 3 P

Smiles

C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O[C@@]1([H])(OC([H])([H])c2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])OC([H])([H])c(c([H])c2[H])c([H])c([H])c2[H]c1([H])c(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c([H])c1[H]

Zagreb

37 Flag

Chi 3 C

1.1148

Chi 3 P

6.94615

Chi V 0

10.2931

Chi V 1

6.09242

Chi V 2

4.49387

C Count

Kappa 1

15.39

Kappa 2

7.1358

Kappa 3

3.76163

Mol Log P

-0.9968999999999999

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

65.287

Chi 3 Ch

Dipole X

-1.444571.341011.46654

Dipole Y

-2.59028-2.60903-2.62754

Dipole Z

-0.28196-0.432610.29023

Iac Mean

1.4615

In Ch Ikey

GKHCBYYBLTXYEV-HENWMNBSSA-NGKHCBYYBLTXYEV-IJTJVXSJSA-NGKHCBYYBLTXYEV-NRUFJFEESA-NGKHCBYYBLTXYEV-UJPOAAIJSA-NGKHCBYYBLTXYEV-ZHYIQUJTSA-N

Is Chiral

Ob Score

12.394813612.39481412.394814;10.56939212.395

Suppress

Tcm Name

北沙蔘大花淫羊藿变种桑枝砂仁

Admet Bbb

-1.915

Chi V 3 C

0.52783

Chi V 3 P

3.10554

Es Sum D O

Es Sum T N

E Adj Equ

228.397

E Adj Mag

310.764

Hba Count

Hbd Count

Iac Total

54.0756

Jurs Rasa

0.582720.586990.58927

Jurs Rncg

0.15363

Jurs Rncs

7.539367.572287.80274

Jurs Rpcg

0.23213

Jurs Rpcs

1.794131.850192.35479

Jurs Rpsa

0.410720.4130.41727

Jurs Sasa

444.735447.259449.218

Jurs Tasa

259.158262.539264.713

Jurs Tpsa

184.506184.72185.577

Num Atoms

Num Bonds

Num Rings

Shadow Xy

73.877274.072274.0978

Shadow Xz

43.424643.429644.4281

Shadow Yz

28.788528.846628.9826

Shadow Nu

3.214973.294123.29832

Tcm Name2

DA HUA YIN YANG HUO BIAN ZHONG

V Adj Equ

181.343

V Adj Mag

212.877

Mol2 Path

/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/benzyl beta-D-glucopyranoside.mol2/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/benzyl D-glucopyranoside.mol2/TCM_database/16.化湿药(9-9)/砂仁/Structure/benzyl beta -D-glucopyranoside.mol2/TCM_database/2007_3d_all/02276.mol2

Reference

2589, 2590, 3507, 3525, 4177, 4237, 4365, 4641, 5036

Chi V 3 Ch

Dipole Mag

2.948723.006993.01167

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

37.997

Es Sum Ss O

10.597

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.3904

Kappa 2 Am

6.4241

Kappa 3 Am

3.3

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

9.281

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.888

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-249.691-252.133-258.76

Jurs Dpsa 3

90.597790.61790.7772

Jurs Fnsa 1

0.779130.780630.79091

Jurs Fnsa 2

-1.99561-1.99946-2.02579

Jurs Fnsa 3

-0.18016-0.18066-0.18201

Jurs Fpsa 1

0.209080.219360.22086

Jurs Fpsa 2

0.168080.176350.17755

Jurs Fpsa 3

0.021750.021910.02192

Jurs Pnsa 1

348.475350.676351.747

Jurs Pnsa 2

-892.554-898.191-900.935

Jurs Pnsa 3

-80.7982-80.927-80.9419

Jurs Ppsa 1

92.987698.542798.7842

Jurs Ppsa 3

9.675199.799459.85018

Jurs Wnsa 1

155.858156.434157.53

Jurs Wnsa 2

-399.203-400.677-403.484

Jurs Wnsa 3

-35.9977-36.1377-36.3539

Jurs Wpsa 1

41.354844.182144.2672

Jurs Wpsa 3

4.302894.382894.42488

Num Pi Bonds

Tcm Name En

Glehnia littoralisLarge-flowered Epimedium VarietyMorus albaVillous amomum fruit

Level1 Name

13.补虚药(60-62)15.祛风湿药(23-26)16.化湿药(9-9)

Level2 Name

2.祛风湿清热药(5-8)4.补阴药(17-17)

Admet Psa 2 D

101.122

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

-0.265

Es Sum Ss Nh2

Es Sum Sss Ch

-6.168

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.522

Admet Ext Ppb

-14.5569

Drug Likeness

0.56

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

2.813253.483343.52545

Shadow Xyfrac

0.580940.58310.58916

Shadow Xzfrac

0.75230.766730.76742

Shadow Yzfrac

0.736160.748730.75075

Strain Energy

17.1917.3517.65

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

270.11

Molecular Sasa

446.315

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.658913.662213.7791

Shadow Ylength

9.124329.30129.31024

Shadow Zlength

4.142164.146434.2859

Level1 Name En

dampness-resolving medicinaltonifying and replenishing medicinalwind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinalyin-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC=C(C=C1)COC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC1=CC=C(C=C1)CO[C@@H]2C([C@H]([C@H](C(O2)CO)O)O)OC1=CC=C(C=C1)CO[C@H]2C(C([C@H](C(O2)CO)O)O)OC1=CC=C(C=C1)CO[C@H]2[C@@H](C([C@H]([C@H](O2)CO)O)O)OC1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Molecular Savol

389.04

Molecule Weight

270.31

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.24948

Admet Solubility

0.154

Canonical Smiles

C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O

Minimized Energy

-1-2.52-2.64

Molecular Weight

270.110

Molecular Volume

209.57210.25215.06

Molecular Weight

270.278270.28 g/mol

Molecule Formula

C13H18O6

Num Macro Chains

Molecular Formula

C13H18O6

Molecular Formula

C13H18O6

Molecular Formula

C13H18O6

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

170.719

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.359

Admet Ext Hepatotoxic

-14.0825

Admet Unknown Alog P98

Molecular Surface Area

267.17

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

99.38

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.382

Admet Ext Ppb Applicability#Md

10.6862

Fda Maximum Daily Dose (Fdamdd)

0.002

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.046

Admet Ext Ppb Applicability#Mdpvalue

0.648299

Molecular Fractional Polar Surface Area

0.371

Admet Ext Hepatotoxic Applicability#Md

6.49709

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.109318

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.999621

Quantitative Estimate Of Drug Likeness（Qed）

0.560