ITCMDBv1
IngredientID 25583

Mangiferin

C19H18O11

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Relationship Network

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

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25583
Core Entity Id
31630
Source Entity Count
1
Preferred Name
Mangiferin
Name En
Pubchem Id
5281647
Smiles Canonical
O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12
Molecular Formula
C19H18O11
Molecular Weight
422.3420
Inchikey
AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Inchi
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
Isomeric Smiles
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
4773-96-0
Ob Score
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
299.0900
Alogp
-0.3960

Names

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

Name
Mangiferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mangiferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mangiferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mangiferin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
mangiferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1M84LD0UMD
Role
alias
Source
HERB_v2
Preferred
No
Name
1M84LD0UMD
Role
alias
Source
itcmdb_public
Preferred
No
Name
4773-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4773-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpizarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpizarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpizarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Alpizarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aphloiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Aphloiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinomin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinomin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hedysarid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hedysarid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1M84LD0UMD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1M84LD0UMD
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxyxanthone C2-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-073319
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000240
Role
alias
Source
TCMBank
Preferred
No
Name
C10077
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6682
Role
alias
Source
TCMBank
Preferred
No
Name
Chinoinin
Role
alias
Source
TCMBank
Preferred
No
Name
M3547_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Mangiferin Mangifera indica bark
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000290
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

知母Anemarrhena asphodeloides1M84LD0UMD4773-96-0AlpizarinAlpizarineAphloiolChinominChinoninHedysaridUNII-1M84LD0UMD2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-9-xanthenone1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]xanthen-9-one1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]xanthone1,3,6,7-tetrahydroxyxanthone C2-beta-D-glucoside2-beta-D-glucopyranosyl-1,3,6,7-tetrahydroxy-9H-xanthen-9-oneAIDS-073319BCBcMAP01_000240C10077CHEBI:6682ChinoininM3547_SIGMAMangiferin Mangifera indica barkSMP1_000290

Cross References

Trusted external identifiers retained for this final record.

Cas
4773-96-0
Hit
C0753
Herb
HBIN034394
Npass
NPC228383
Tcmid
13474
Tcmsp
MOL004525
Sym Map
SMIT01501SMIT06436
Tcm Id
28101732317324173251907621153211542115521156211572466024661246622466324664246652466624667
Pub Chem
5281647
Tcmbank
TCMBANKIN035517TCMBANKIN058101
Etcm Ingredient
Mangiferin
Itcmdb Generated
ITX-INGREDIENT-195459BAA9E4ITX-INGREDIENT-98EBCD975E6A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.93957
Jx
1.75189
Jy
1.8604
Bic
0.74025
Cic
0.96731
Phi
5.1993
Sic
0.80286
Log D
-0.403
Sc 0
30
Sc 1
33
Sc 2
51
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
-0.396
Chi 0
21.9029
Chi 1
14.15
Chi 2
13.5768
In Ch I
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
Mol Wt
422.342
Pmi X
168.17
Cas Id
4773-96-0
Energy
43.67
Sc 3 C
15
Sc 3 P
74
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(c2c(O[H])c([H])c(Oc(c([H])c(O[H])c(O[H])c3[H])c3C4=O)c4c2O[H])O[C@@]([H])(C([H])([H])O[H])[C@]1([H])O[H]
Zagreb
168
37 Flag
37
Chi 3 C
2.66374
Chi 3 P
12.5448
Chi V 0
15.1284
Chi V 1
8.83133
Chi V 2
7.04886
C Count
19
Kappa 1
23.168
Kappa 2
8.74125
Kappa 3
3.86559
Mol Log P
-0.7164999999999995
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.711
Chi 3 Ch
0
Dipole X
4.86116
Dipole Y
6.83194
Dipole Z
0.11793
Iac Mean
1.54698
In Ch Ikey
AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Is Chiral
0
Suppress
0
Tcm Name
知母
Chi V 3 C
1.04773
Chi V 3 P
5.22723
Es Sum D O
12.909
Es Sum T N
0
E Adj Equ
488.507
E Adj Mag
680.587
Hba Count
3
Hbd Count
8
Iac Total
74.2552
Jurs Rasa
0.39033
Jurs Rncg
0.09922
Jurs Rncs
4.08247
Jurs Rpcg
0.12548
Jurs Rpcs
0.81829
Jurs Rpsa
0.60966
Jurs Sasa
561.837
Jurs Tasa
219.306
Jurs Tpsa
342.532
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
107.533
Shadow Xz
54.6155
Shadow Yz
27.717
Shadow Nu
4.17307
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/mangiferin.mol2
Chi V 3 Ch
0
Dipole Mag
8.38572
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
79.993
Es Sum Ss O
10.803
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9616
Kappa 2 Am
7.44117
Kappa 3 Am
3.17627
Num Hdonors
8
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.9
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.071
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.815
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-154.141
Jurs Dpsa 3
136.438
Jurs Fnsa 1
0.63717
Jurs Fnsa 2
-2.52723
Jurs Fnsa 3
-0.21778
Jurs Fpsa 1
0.36282
Jurs Fpsa 2
0.58
Jurs Fpsa 3
0.02507
Jurs Pnsa 1
357.989
Jurs Pnsa 2
-1419.89
Jurs Pnsa 3
-122.352
Jurs Ppsa 1
203.848
Jurs Ppsa 3
14.0856
Jurs Wnsa 1
201.132
Jurs Wnsa 2
-797.746
Jurs Wnsa 3
-68.7421
Jurs Wpsa 1
114.529
Jurs Wpsa 3
7.91379
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
201.684
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
8
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.731
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.16
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
-0.396
Admet Ext Ppb
-9.65481
Drug Likeness
0.191
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
4.4175
Shadow Xyfrac
0.69535
Shadow Xzfrac
0.71961
Shadow Yzfrac
0.74793
Strain Energy
39.44
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
422.085
Molecular Sasa
559.393
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7966
Shadow Ylength
8.68964
Shadow Zlength
4.26462
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
497.27
Molecule Weight
422.345
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.314
Admet Solubility
-3.291
Canonical Smiles
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
4773-96-0ChinoninAlpizarinHedysaridAphloiolChinominAlpizarineUNII-1M84LD0UMD1M84LD0UMD
Minimized Energy
4.23
Molecular Weight
422.080
Molecular Volume
299.09
Molecular Weight
422.34
Molecule Formula
C19H18O11
Num Macro Chains
0
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Molecular Formula
C19H18O11
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
339.564
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-0.438
Admet Ext Hepatotoxic
-0.586759
Admet Unknown Alog P98
0
Molecular Surface Area
369.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
197.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.607
Admet Ext Ppb Applicability#Md
13.3613
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
1
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
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.066326
Quantitative Estimate Of Drug Likeness（Qed）
0.191