IngredientID 7736

Scopolin

C16H18O9

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7736
Core Entity Id: 11779
Source Entity Count: 1
Preferred Name: Scopolin
Name En
Pubchem Id: 439514
Smiles Canonical: COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C16H18O9
Molecular Weight: 354.3110
Inchikey: SGTCGCCQZOUMJJ-YMILTQATSA-N
Inchi: InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Isomeric Smiles: COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 531-44-2
Ob Score: 22.9087
Mol Logp: -1.0197
Num H Donors: 4
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.5080
Polar Surface Area: 134.9100
Molecular Volume: 264.7900
Alogp: -0.2890

Names

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

Name

6-Methoxy-2-Oxo-2H-Chromen-7-Yl Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6-methoxy-2-oxo-2h-chromen-7-yl beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

6-methoxy-2-oxo-2h-chromen-7-yl beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Scopolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Scopolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Scopolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Scopolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Scopolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

桑枝

Role

TCM_name

Source

TCMBank

Preferred

Name

Celtis sp.

Role

TCM_name2

Source

TCMBank

Preferred

Name

Morus alba

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1Y49270PY8

Role

alias

Source

HERB_v2

Preferred

Name

1Y49270PY8

Role

alias

Source

itcmdb_public

Preferred

Name

531-44-2

Role

alias

Source

itcmdb_public

Preferred

Name

531-44-2

Role

alias

Source

HERB_v2

Preferred

Name

6-METHOXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-2-ONE

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin

Role

alias

Source

TCMBank

Preferred

Name

6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone

Role

alias

Source

TCMBank

Preferred

Name

7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one

Role

alias

Source

TCMBank

Preferred

Name

7beta-D-Glucopyranosyloxy-6-methoxycumarin

Role

alias

Source

HERB_v2

Preferred

Name

7beta-D-Glucopyranosyloxy-6-methoxycumarin

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:16065

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:16065

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16065

Role

alias

Source

itcmdb_public

Preferred

Name

Murrayin

Role

alias

Source

HERB_v2

Preferred

Name

Murrayin

Role

alias

Source

itcmdb_public

Preferred

Name

STOCK1N-54345

Role

alias

Source

TCMBank

Preferred

Name

Scopoletin 7-O-Glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Scopoletin 7-O-Glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Scopoletin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Scopoletin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Scopolin

Role

alias

Source

HERB_v2

Preferred

Name

Scopolin

Role

alias

Source

itcmdb_public

Preferred

Name

Scopoloside

Role

alias

Source

HERB_v2

Preferred

Name

Scopoloside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-1Y49270PY8

Role

alias

Source

HERB_v2

Preferred

Name

UNII-1Y49270PY8

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC04082214

Role

alias

Source

TCMBank

Preferred

Name

scopolin

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

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

wind-dampness dispelling and heat clearing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6-Methoxy-2-Oxo-2H-Chromen-7-Yl Beta-D-Glucopyranoside桑枝Celtis sp.Morus alba1Y49270PY8531-44-26-METHOXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,4-DIHYDRO-1-BENZOPYRAN-2-ONE6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin6-methoxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one7beta-D-Glucopyranosyloxy-6-methoxycumarinCHEBI:16065MurrayinSTOCK1N-54345Scopoletin 7-O-GlucosideScopoletin 7-glucosideScopolosideUNII-1Y49270PY8ZINC0408221415.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

531-44-2

Hit

C0393

Herb

HBIN012506HBIN043446

Npass

NPC283790NPC96294

Tcmid

19530

Tcmsp

MOL000216MOL002218MOL009299MOL013074

Sym Map

SMIT01614SMIT02863SMIT13772

Tcm Id

1157136091361018809

Pub Chem

439514

Tcmbank

TCMBANKIN011644TCMBANKIN052304TCMBANKIN061530

Etcm Ingredient

Scopolin

Itcmdb Generated

ITX-INGREDIENT-297A69A15433ITX-INGREDIENT-4CDF851E24CCITX-INGREDIENT-8A3C1FDB6DECITX-INGREDIENT-FD880F5B20B5

Attributes

Merged source attributes and domain-specific metadata.

3.753263.75327

1.77035

1.91213

Bic

0.75065

Cic

0.89058

Phi

5.27269

Sic

0.80822

Log D

-0.289

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.289

Chi 0

18.1375

Chi 1

11.9391

Chi 2

10.8154

In Ch I

InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1

Mol Wt

354.311

Pmi X

224.286231.202

Cas Id

531-44-2

Energy

39.6141.4

Sc 3 C

Sc 3 P

Smiles

COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)Oc1(OC([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3c12c(C([H])=C([H])C(=O)O1)c([H])c(OC([H])([H])[H])c(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c2[H]

Zagreb

132

37 Flag

Chi 3 C

1.86602

Chi 3 P

9.68528

Chi V 0

13.2334

Chi V 1

7.53376

Chi V 2

5.61045

C Count

Kappa 1

19.7531

Kappa 2

8.34714

Kappa 3

4.13527

Mol Log P

-1.0197

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

82.212

Chi 3 Ch

Dipole X

7.038017.05018

Dipole Y

6.292656.81856

Dipole Z

-1.780980.56691

Iac Mean

1.52886

In Ch Ikey

SGTCGCCQZOUMJJ-YMILTQATSA-N

Is Chiral

Ob Score

22.9086765325.50225.50233825.50233815

Suppress

Tcm Name

桑枝

Chi V 3 C

0.7182

Chi V 3 P

3.99716

Es Sum D O

11.36

Es Sum T N

E Adj Equ

357.784

E Adj Mag

490.261

Hba Count

Hbd Count

Iac Total

65.7414

Jurs Rasa

0.474170.49956

Jurs Rncg

0.12486

Jurs Rncs

6.207586.23434

Jurs Rpcg

0.207

Jurs Rpcs

1.99985

Jurs Rpsa

0.500430.52582

Jurs Sasa

517.316530.241

Jurs Tasa

251.429258.433

Jurs Tpsa

258.883278.812

Num Atoms

Num Bonds

Num Rings

Shadow Xy

89.338394.1945

Shadow Xz

47.108251.3792

Shadow Yz

33.718840.2159

Shadow Nu

2.249683.39832

Tcm Name2

Celtis sp.

V Adj Equ

265.211

V Adj Mag

310.764

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/scopolin.mol2/TCM_database/2003_3d_all/7602.mol2

Reference

6, 11, 658, 3507, 5501

Chi V 3 Ch

Dipole Mag

9.466999.95983

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

38.869

Es Sum Ss O

21.129

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.1116

Kappa 2 Am

7.27806

Kappa 3 Am

3.49554

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

2.952

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

1.192

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.82

Es Sum Dss C

-0.545

Es Sum S Ch3

1.403

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-123.994-94.6452

Jurs Dpsa 3

105.647111.447

Jurs Fnsa 1

0.591470.61692

Jurs Fnsa 2

-1.86427-1.94447

Jurs Fnsa 3

-0.1725-0.18172

Jurs Fpsa 1

0.383070.40852

Jurs Fpsa 2

0.53750.57321

Jurs Fpsa 3

0.028460.03172

Jurs Pnsa 1

305.981327.117

Jurs Pnsa 2

-1031.03-964.413

Jurs Pnsa 3

-89.2341-96.3523

Jurs Ppsa 1

203.124211.335

Jurs Ppsa 3

15.09516.4131

Jurs Wnsa 1

158.289173.451

Jurs Wnsa 2

-498.906-546.696

Jurs Wnsa 3

-46.1622-51.0899

Jurs Wpsa 1

107.704109.327

Jurs Wpsa 3

8.003968.49077

Num Pi Bonds

Tcm Name En

Morus alba

Level1 Name

15.祛风湿药(23-26)

Level2 Name

2.祛风湿清热药(5-8)

Admet Psa 2 D

136.283

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

-0.575

Es Sum Ss Nh2

Es Sum Sss Ch

-7.109

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.289

Admet Ext Ppb

-16.2844

Drug Likeness

0.508

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

3.575613.61405

Shadow Xyfrac

0.614060.62268

Shadow Xzfrac

0.61430.79166

Shadow Yzfrac

0.621860.75749

Strain Energy

32.2333.5

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

354.095

Molecular Sasa

518.208

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.717114.2203

Shadow Ylength

10.606310.6377

Shadow Zlength

4.18456.09733

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and heat clearing medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Molecular Savol

457.034

Molecule Weight

354.34

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.72753

Admet Solubility

-1.521

Canonical Smiles

COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

Scopolin531-44-2ScopolosideMurrayinScopoletin 7-glucosideScopoletin 7-O-GlucosideUNII-1Y49270PY8CHEBI:160657beta-D-Glucopyranosyloxy-6-methoxycumarin1Y49270PY8

Minimized Energy

7.387.9

Molecular Weight

354.100

Molecular Volume

264.79265.82

Molecular Weight

354.309354.31 g/mol

Molecule Formula

C16H18O9

Num Macro Chains

Molecular Formula

C16H18O9

Molecular Formula

C16H18O9

Molecular Formula

C16H18O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1614.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

209.62

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.69

Admet Ext Hepatotoxic

-5.75136

Admet Unknown Alog P98

Molecular Surface Area

330.38

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

134.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.404

Admet Ext Ppb Applicability#Md

12.8854

Fda Maximum Daily Dose (Fdamdd)

0.014

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

16.6278

Admet Ext Ppb Applicability#Mdpvalue

0.008237

Molecular Fractional Polar Surface Area

0.408

Admet Ext Hepatotoxic Applicability#Md

10.4085

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.034167

Quantitative Estimate Of Drug Likeness（Qed）

0.508