IngredientID 22755

Isomangiferin

C19H18O11

Relationship Network

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Herb: 11Ingredient: 1Target: 4Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22755
Core Entity Id: 28476
Source Entity Count: 1
Preferred Name: Isomangiferin
Name En
Pubchem Id: 5318597
Smiles Canonical: O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
Molecular Formula: C19H18O11
Molecular Weight: 422.3420
Inchikey: CDYBOKJASDEORM-HBVDJMOISA-N
Inchi: InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1
Isomeric Smiles: C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id: 24699-16-9
Ob Score: 29.3515
Mol Logp: -0.7165
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 2
Drug Likeness: 0.1910
Polar Surface Area: 197.3600
Molecular Volume: 297.0300
Alogp: -0.3960

Names

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

Name

Isomangiferin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isomangiferin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isomangiferin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isomangiferin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isomangiferin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

光石韦;拟光石韦;知母;石韦;有柄石韦;庐山石韦

Role

TCM_name

Source

TCMBank

Preferred

Name

GUANG SHI WEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bald Pyrrosia;Pseudobald Pyrrosia*;Common Anemarrhena;Japanese Felt Fern Frond;Petioled Pyrrosia Frond;Shearer's Pyrrosia Frond;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol

Role

alias

Source

HERB_v2

Preferred

Name

(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

24699-16-9

Role

alias

Source

itcmdb_public

Preferred

Name

24699-16-9

Role

alias

Source

HERB_v2

Preferred

Name

4-Glucosyl-1,3,6,7-tetrahydroxyxanthone

Role

alias

Source

itcmdb_public

Preferred

Name

4-Glucosyl-1,3,6,7-tetrahydroxyxanthone

Role

alias

Source

HERB_v2

Preferred

Name

4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

9H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

9H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80840

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80840

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30179435

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30179435

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00238624

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00238624

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-9-xanthenone

Role

alias

Source

TCMBank

Preferred

Name

1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]xanthone

Role

alias

Source

TCMBank

Preferred

Name

8154AH

Role

alias

Source

TCMBank

Preferred

Name

9H-Xanthen-9-one, 4-b-D-glucopyranosyl-1,3,6,7-tetrahydroxy-

Role

alias

Source

TCMBank

Preferred

Name

AC1NSX2I

Role

alias

Source

TCMBank

Preferred

Name

AK163808

Role

alias

Source

TCMBank

Preferred

Name

AKOS024465129

Role

alias

Source

TCMBank

Preferred

Name

Ambotz24699-16-9

Role

alias

Source

TCMBank

Preferred

Name

BG01131577

Role

alias

Source

TCMBank

Preferred

Name

BG01710745

Role

alias

Source

TCMBank

Preferred

Name

C16979

Role

alias

Source

TCMBank

Preferred

Name

CS-4662

Role

alias

Source

TCMBank

Preferred

Name

FT-0686643

Role

alias

Source

TCMBank

Preferred

Name

HY-N0772

Role

alias

Source

TCMBank

Preferred

Name

MolPort-020-005-868

Role

alias

Source

TCMBank

Preferred

Name

Q-100321

Role

alias

Source

TCMBank

Preferred

Name

ST24047436

Role

alias

Source

TCMBank

Preferred

Name

ZINC33832006

Role

alias

Source

TCMBank

Preferred

Name

ismangiferin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

光石韦;拟光石韦;知母;石韦;有柄石韦;庐山石韦GUANG SHI WEIBald Pyrrosia;Pseudobald Pyrrosia*;Common Anemarrhena;Japanese Felt Fern Frond;Petioled Pyrrosia Frond;Shearer's Pyrrosia Frond;(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one24699-16-94-Glucosyl-1,3,6,7-tetrahydroxyxanthone4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one9H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-CHEBI:80840DTXSID30179435MFCD002386241,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-9-xanthenone1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]xanthone8154AH9H-Xanthen-9-one, 4-b-D-glucopyranosyl-1,3,6,7-tetrahydroxy-AC1NSX2IAK163808AKOS024465129Ambotz24699-16-9BG01131577BG01710745C16979CS-4662FT-0686643HY-N0772MolPort-020-005-868Q-100321ST24047436ZINC33832006ismangiferin

Cross References

Trusted external identifiers retained for this final record.

Cas

24699-16-9

Herb

HBIN030924HBIN030369

Npass

NPC81559

Tcmid

1152140114

Tcmsp

MOL004527

Sym Map

SMIT01464SMIT06438

Tcm Id

33962301023011

Pub Chem

5318597

Tcmbank

TCMBANKIN054184TCMBANKIN058102

Etcm Ingredient

Isomangiferin

Itcmdb Generated

ITX-INGREDIENT-883293824DB2ITX-INGREDIENT-C8C56CEF54E6

Attributes

Merged source attributes and domain-specific metadata.

3.89806

1.80967

1.9224

Bic

0.73245

Cic

1.00882

Phi

5.1993

Sic

0.7944

Log D

-0.72

Sc 0

Sc 1

Sc 2

Alog P

-0.396

Chi 0

21.9029

Chi 1

14.15

Chi 2

13.5988

In Ch I

InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1

Mol Wt

422.342

Pmi X

334.441

Cas Id

24699-16-9

Energy

39.76

Sc 3 C

Sc 3 P

Smiles

c1(O[H])c([H])c(C(=O)c(c(O[H])c([H])c(O[H])c2[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c2O4)c4c([H])c1O[H]

Zagreb

168

Chi 3 C

2.67641

Chi 3 P

12.4705

Chi V 0

15.1284

Chi V 1

8.83133

Chi V 2

7.05037

Kappa 1

23.168

Kappa 2

8.74125

Kappa 3

3.86559

Mol Log P

-0.716499999999999

Sc 3 Ch

Version

v1,v2

Alog P Mr

96.711

Chi 3 Ch

Dipole X

3.25448

Dipole Y

-4.61639

Dipole Z

0.06205

Iac Mean

1.54698

In Ch Ikey

CDYBOKJASDEORM-HBVDJMOISA-N

Is Chiral

Ob Score

29.35147968

Suppress

Tcm Name

光石韦;拟光石韦;知母;石韦;有柄石韦;庐山石韦

Chi V 3 C

1.04848

Chi V 3 P

5.21447

Es Sum D O

12.909

Es Sum T N

E Adj Equ

488.507

E Adj Mag

680.587

Hba Count

Hbd Count

Iac Total

74.2552

Jurs Rasa

0.36543

Jurs Rncg

0.0992

Jurs Rncs

4.25193

Jurs Rpcg

0.12543

Jurs Rpcs

0.84826

Jurs Rpsa

0.63456

Jurs Sasa

546.587

Jurs Tasa

199.742

Jurs Tpsa

346.845

Num Atoms

Num Bonds

Num Rings

Shadow Xy

108.52

Shadow Xz

49.3817

Shadow Yz

35.698

Shadow Nu

3.55557

Tcm Name2

GUANG SHI WEI

V Adj Equ

340.417

V Adj Mag

398.93

Mol2 Path

/TCM_database/2003_3d_all/4456.mol2

Reference

2, 660, 5501, 5508

Chi V 3 Ch

Dipole Mag

5.64858

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

79.876

Es Sum Ss O

11.036

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

20.9616

Kappa 2 Am

7.44117

Kappa 3 Am

3.17627

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

2.695

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-4.07

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.815

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-233.569

Jurs Dpsa 3

137.943

Jurs Fnsa 1

0.71366

Jurs Fnsa 2

-2.83101

Jurs Fnsa 3

-0.22776

Jurs Fpsa 1

0.28633

Jurs Fpsa 2

0.45791

Jurs Fpsa 3

0.02461

Jurs Pnsa 1

390.078

Jurs Pnsa 2

-1547.39

Jurs Pnsa 3

-124.49

Jurs Ppsa 1

156.509

Jurs Ppsa 3

13.4538

Jurs Wnsa 1

213.211

Jurs Wnsa 2

-845.783

Jurs Wnsa 3

-68.0443

Jurs Wpsa 1

85.5457

Jurs Wpsa 3

7.35368

Num Pi Bonds

Tcm Name En

Bald Pyrrosia;Pseudobald Pyrrosia*;Common Anemarrhena;Japanese Felt Fern Frond;Petioled Pyrrosia Frond;Shearer's Pyrrosia Frond;

Admet Psa 2 D

201.684

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

-0.724

Es Sum Ss Nh2

Es Sum Sss Ch

-8.078

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.396

Admet Ext Ppb

-9.33542

Drug Likeness

0.191

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

3.69612

Shadow Xyfrac

0.62998

Shadow Xzfrac

0.74321

Shadow Yzfrac

0.73684

Strain Energy

36.85

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

422.085

Molecular Sasa

559.393

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.3703

Shadow Ylength

11.2072

Shadow Zlength

4.32286

Admet Bbb Level

Isomeric Smiles

C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

Molecular Savol

497.27

Molecule Weight

422.345|422.37

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.1068

Admet Solubility

-3.339

Canonical Smiles

C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O

Herb Alias Names

24699-16-99H-Xanthen-9-one, 4-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-CHEBI:80840DTXSID30179435(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-4-yl)-D-glucitol1,3,6,7-Tetrahydroxy-4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-9H-xanthen-9-one4-beta-d-glucopyranosyl-1,3,6,7-tetrahydroxy-9h-xanthen-9-one4-Glucosyl-1,3,6,7-tetrahydroxyxanthoneMFCD00238624

Minimized Energy

2.91

Molecular Weight

422.080

Molecular Volume

297.03

Molecular Weight

422.34

Molecule Formula

C19H18O11

Num Macro Chains

Molecular Formula

C19H18O11

Molecular Formula

C19H18O11

Molecular Formula

C19H18O11

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1464.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

339.564

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.399

Admet Ext Hepatotoxic

-0.464069

Admet Unknown Alog P98

Molecular Surface Area

369.89

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

197.36

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.607

Admet Ext Ppb Applicability#Md

13.3613

Fda Maximum Daily Dose (Fdamdd)

0.037

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.7687

Admet Ext Ppb Applicability#Mdpvalue

0.001513

Molecular Fractional Polar Surface Area

0.533

Admet Ext Hepatotoxic Applicability#Md

10.1371

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.066326

Quantitative Estimate Of Drug Likeness（Qed）

0.191