IngredientID 26082

Methyl-(3s,5s)-5-hydroxy-3-(beta-d-glucopyra-nosyloxy)hexanoate

C13H24O9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26082
Core Entity Id: 32181
Source Entity Count: 1
Preferred Name: Methyl-(3s,5s)-5-hydroxy-3-(beta-d-glucopyra-nosyloxy)hexanoate
Name En
Pubchem Id: 14774600
Smiles Canonical: CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula: C13H24O9
Molecular Weight: 324.3260
Inchikey: VYMPNVIBXBAUDP-PLHHSWMOSA-N
Inchi: InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6-,7-,8+,10+,11-,12+,13+/m0/s1
Isomeric Smiles: C[C@@H](C[C@@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.4945
Num H Donors: 5
Num H Acceptors: 9
Num Rotatable Bonds: 7
Drug Likeness: 0.3210
Polar Surface Area: 145.9100
Molecular Volume: 258.9600
Alogp: -2.2210

Names

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

Name

Methyl (3S,5S)-5-hydroxy-3-(beta-D-glucopyranosyloxy) hexanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl (3S,5S)-5-hydroxy-3-(beta-D-glucopyranosyloxy) hexanoate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyl-(3s,5s)-5-hydroxy-3-(beta-d-glucopyra-nosyloxy)hexanoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl-(3s,5s)-5-hydroxy-3-(beta-d-glucopyra-nosyloxy)hexanoate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

methyl-(3r,5r)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)-hexanoate;methyl-(3s,5s)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)hexanoate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

紫萁

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI QI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Osmunda Frond

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Methyl (3S,5S)-5-hydroxy-3-(beta-D-glucopyranosyloxy) hexanoatemethyl-(3r,5r)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)-hexanoate;methyl-(3s,5s)-5-hydroxy-3-(β-d-glucopyra-nosyloxy)hexanoate紫萁ZI QIJapanese Osmunda Frond

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035005

Tcmid

1449831641

Pub Chem

14774600

Tcmbank

TCMBANKIN000535TCMBANKIN059326

Etcm Ingredient

Methyl (3S,5S)-5-hydroxy-3-(beta-D-glucopyranosyloxy) hexanoate

Itcmdb Generated

ITX-INGREDIENT-47750CD1B083ITX-INGREDIENT-7E012B93867B

Attributes

Merged source attributes and domain-specific metadata.

3.31763

2.56678

2.80322

Bic

0.73341

Cic

1.14179

Phi

7.79863

Sic

0.74396

Log D

-2.221

Sc 0

Sc 1

Sc 2

Alog P

-2.221

Chi 0

16.8614

Chi 1

10.2941

Chi 2

9.22185

In Ch I

InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6-,7-,8+,10+,11-,12+,13+/m0/s1

Mol Wt

324.326

Pmi X

231.134

Energy

4.27

Sc 3 C

Sc 3 P

Smiles

CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@](C([H])([H])[C@](O[H])([H])C([H])([H])[H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

Zagreb

104

Chi 3 C

1.81173

Chi 3 P

7.14915

Chi V 0

12.5318

Chi V 1

7.00555

Chi V 2

5.32034

Kappa 1

20.0454

Kappa 2

9.33333

Kappa 3

5.86419

Mol Log P

-2.494499999999997

Sc 3 Ch

Alog P Mr

71.473

Chi 3 Ch

Dipole X

-1.53209

Dipole Y

-5.33209

Dipole Z

-0.10288

Iac Mean

1.46542

In Ch Ikey

VYMPNVIBXBAUDP-PLHHSWMOSA-N

Is Chiral

Tcm Name

紫萁

Chi V 3 C

0.76933

Chi V 3 P

3.40103

Es Sum D O

11.347

Es Sum T N

E Adj Equ

261.678

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

67.4097

Jurs Rasa

0.50922

Jurs Rncg

0.12076

Jurs Rncs

4.45127

Jurs Rpcg

0.21506

Jurs Rpcs

1.40248

Jurs Rpsa

0.49077

Jurs Sasa

491.848

Jurs Tasa

250.463

Jurs Tpsa

241.386

Num Atoms

Num Bonds

Num Rings

Shadow Xy

83.6066

Shadow Xz

43.5888

Shadow Yz

38.0859

Shadow Nu

2.3263

Tcm Name2

ZI QI

V Adj Equ

212.717

V Adj Mag

240.215

Mol2 Path

/TCM_database/2003_3d_all/5710.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

5.54878

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

47.758

Es Sum Ss O

15.139

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

19.3968

Kappa 2 Am

8.84525

Kappa 3 Am

5.49818

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.574

Es Sum S Ch3

2.704

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-130.525

Jurs Dpsa 3

103.358

Jurs Fnsa 1

0.63268

Jurs Fnsa 2

-2.06176

Jurs Fnsa 3

-0.18046

Jurs Fpsa 1

0.36731

Jurs Fpsa 2

0.44943

Jurs Fpsa 3

0.02968

Jurs Pnsa 1

311.187

Jurs Pnsa 2

-1014.07

Jurs Pnsa 3

-88.7582

Jurs Ppsa 1

180.662

Jurs Ppsa 3

14.6

Jurs Wnsa 1

153.057

Jurs Wnsa 2

-498.769

Jurs Wnsa 3

-43.6556

Jurs Wpsa 1

88.8581

Jurs Wpsa 3

7.18099

Num Pi Bonds

Tcm Name En

Japanese Osmunda Frond

Admet Psa 2 D

148.168

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

-0.692

Es Sum Ss Nh2

Es Sum Sss Ch

-8.686

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-2.221

Admet Ext Ppb

-19.7524

Drug Likeness

0.321

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

2.6782

Shadow Xyfrac

0.65598

Shadow Xzfrac

0.6549

Shadow Yzfrac

0.69515

Strain Energy

6.63

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

324.142

Molecular Sasa

503.91

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.4431

Shadow Ylength

10.2428

Shadow Zlength

5.34889

Admet Bbb Level

Isomeric Smiles

C[C@@H](C[C@@H](CC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

Molecular Savol

434.543

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.2897

Admet Solubility

0.943

Canonical Smiles

CC(CC(CC(=O)OC)OC1C(C(C(C(O1)CO)O)O)O)O

Minimized Energy

-2.36

Molecular Weight

324.140

Molecular Volume

258.96

Molecular Weight

324.324

Num Macro Chains

Molecular Formula

C13H24O9

Molecular Formula

C13H24O9

Molecular Formula

C13H24O9

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

239.09

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.507

Admet Ext Hepatotoxic

-12.8079

Admet Unknown Alog P98

Molecular Surface Area

335.91

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

145.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.474

Admet Ext Ppb Applicability#Md

11.2097

Fda Maximum Daily Dose (Fdamdd)

0.038

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

13.8074

Admet Ext Ppb Applicability#Mdpvalue

0.379641

Molecular Fractional Polar Surface Area

0.434

Admet Ext Hepatotoxic Applicability#Md

10.6769

Admet Ext Cyp2 D6 Applicability#Mdpvalue

4.3e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.016449

Quantitative Estimate Of Drug Likeness（Qed）

0.321