ITCMDBv1
IngredientID 11095

Apigenin-7-glucuronide

C21H18O11

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11095
Core Entity Id
15497
Source Entity Count
1
Preferred Name
Apigenin-7-glucuronide
Name En
Pubchem Id
12912214
Smiles Canonical
O=C(O)[C@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C21H18O11
Molecular Weight
446.3640
Inchikey
JBFOLLJCGUCDQP-ZFORQUDYSA-N
Inchi
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.1422
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3200
Polar Surface Area
166.1400
Molecular Volume
316.5800
Alogp
0.4800

Names

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

Name
Apigenin-7-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apigenin-7-O-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apigenin-7-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apigenin-7-O--beta-D-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apigenin-7-O-Β-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apigenin-7-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apigenin-7-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apigenin-7-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apigenin-7-o-beta-d-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apigenin-7-o-beta-d-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apigenin-7-o-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apigenin-7-o-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apigenin 7-O-beta-D-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
apigenin-7-O-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
apigenin-7-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大叶紫珠;一年蓬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE ZI ZHU;YI NIAN PENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BigIeaf Beautyberry;AnnuaI Fieabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Verbena officinalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
29741-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
29741-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2CQ5KB3CH0
Role
alias
Source
HERB_v2
Preferred
No
Name
2CQ5KB3CH0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenin 7-O-.beta.-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Apigenin 7-O-.beta.-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenin 7-O-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenin 7-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apigenin-7-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254213
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL254213
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scutellarin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
apigenin-7-o-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
22.截虐药(1-4)
Role
level1_name
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
anti-malaria medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Apigenin-7-O-GlucuronideApigenin-7-O--beta-D-glucuronideApigenin-7-O-Β-GlucuronideApigenin-7-o-beta-d-glucuronideapigenin 7-O-beta-D-glucuronide大叶紫珠;一年蓬芫花DA YE ZI ZHU;YI NIAN PENGBigIeaf Beautyberry;AnnuaI FieabaneDaphne genkwaVerbena officinalis(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid29741-09-12CQ5KB3CH0Apigenin 7-O-.beta.-D-glucuronideApigenin 7-O-glucuronideApigenin 7-glucuronideCHEMBL254213Scutellarin A22.截虐药(1-4)3.泻下药(13-13)anti-malaria medicinalpurgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016441HBIN016457HBIN016475
Npass
NPC259725NPC282169
Tcmid
14831494306163373935918
Sym Map
SMIT14330SMIT14333SMIT22386SMIT22395SMIT22400
Pub Chem
129122145319484
Tcmbank
TCMBANKIN013314TCMBANKIN014273TCMBANKIN014457TCMBANKIN031800TCMBANKIN055121
Etcm Ingredient
Apigenin 7-glucuronideApigenin-7-O--beta-D-glucuronideApigenin-7-glucuronide
Itcmdb Generated
ITX-INGREDIENT-338546EA7D39ITX-INGREDIENT-35AF679E8E9BITX-INGREDIENT-46F2081CA723ITX-INGREDIENT-6D9FE76F1E20ITX-INGREDIENT-A0A7A1D89D88ITX-INGREDIENT-A8AC91C83A1FITX-INGREDIENT-FBBF0B98D01AITX-INGREDIENT-FF69463D11E6

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.179224.19581
Jx
1.532521.53721
Jy
1.629781.63925
Bic
0.76550.7781
Cic
0.758380.82077
Phi
5.990586.00536
Sic
0.835840.84692
Log D
-1.3080.038
Sc 0
3132
Sc 1
3435
Sc 2
5052
Type
Blood ingredientsBlood ingredients,Metabolic ingredientsOther ingredients
Alog P
0.480.608
Chi 0
22.283723.154
Chi 1
14.778115.1508
Chi 2
13.85814.5976
In Ch I
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Mol Wt
446.3640000000001
Pmi X
212.082227.439454.234
Energy
38.6942.7457.3
Sc 3 C
1314
Sc 3 P
6870
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@@]4([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H])c3O[H])=OC1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C(=O)O[H])O[C@]([H])(Oc2c([H])c(O[H])c(C(=O)C([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c2[H])[C@@]1([H])O[H]c12c(OC(c3c([H])c([H])c(O[H])c([H])c3[H])=C([H])C1=O)c([H])c(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)c([H])c2O[H]
Zagreb
168174
37 Flag
37
Chi 3 C
2.485992.78874
Chi 3 P
12.118712.3518
Chi V 0
15.951616.1527
Chi V 1
9.348569.348579.35664
Chi V 2
7.152437.19025
C Count
21
Kappa 1
24.134925.1037
Kappa 2
10.09210.318
Kappa 3
5.08655.32653
Mol Log P
0.1422000000000002
N Count
0
O Count
1011
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
104.427104.559
Chi 3 Ch
0
Dipole X
-0.72386-1.085783.12669
Dipole Y
0.906021.254395.23464
Dipole Z
0.029630.541180.81932
Iac Mean
1.517591.53683
In Ch Ikey
JBFOLLJCGUCDQP-ZFORQUDYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大叶紫珠;一年蓬芫花马鞭草
Chi V 3 C
0.939710.96423
Chi V 3 P
5.000415.03588
Es Sum D O
12.51123.745
Es Sum T N
0
E Adj Equ
490.948513.528
E Adj Mag
664.386696.846
Hba Count
45
Hbd Count
56
Iac Total
76.841777.3972
Jurs Rasa
0.431310.434080.4908
Jurs Rncg
0.099830.10668
Jurs Rncs
4.129154.492865.46386
Jurs Rpcg
0.131580.16525
Jurs Rpcs
0.921661.11761.35709
Jurs Rpsa
0.509190.565910.56868
Jurs Sasa
607.591608.69616.115
Jurs Tasa
262.539263.747302.391
Jurs Tpsa
313.724343.845346.151
Num Atoms
3132
Num Bonds
3435
Num Rings
4
Shadow Xy
115.143116.812118.092
Shadow Xz
53.402462.366663.8161
Shadow Yz
31.391232.233937.9172
Shadow Nu
3.900384.267654.67308
Tcm Name2
DA YE ZI ZHU;YI NIAN PENG
V Adj Equ
354.371368.406
V Adj Mag
413.947429.05
Mol2 Path
/TCM_database/2003_3d_all/542.mol2/TCM_database/22.截虐药(1-4)/马鞭草/structure/Apigenin 7-glucuronide.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/apigenin 7-O-beta-D-glucuronide.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.65933.299995.34759
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
58.6258.9
Es Sum Ss O
16.13716.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.711822.3574
Kappa 2 Am
8.553318.59544
Kappa 3 Am
4.164514.27834
Num Hdonors
6
Num Chains
109
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
12
Es Count T N
0
Es Sum Aa Ch
8.0788.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.057-0.426
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.1641.2
Es Sum Dss C
-0.331-2.003
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
-262.037-308.582-334.799
Jurs Dpsa 3
131.371133.921134.926
Jurs Fnsa 1
0.712650.753930.77501
Jurs Fnsa 2
-2.62894-2.92521-3.00699
Jurs Fnsa 3
-0.19119-0.19819-0.19867
Jurs Fpsa 1
0.224980.246060.28734
Jurs Fpsa 2
0.395460.422080.43251
Jurs Fpsa 3
0.021740.022030.02347
Jurs Pnsa 1
439.076458.086471.744
Jurs Pnsa 2
-1619.73-1777.33-1830.32
Jurs Pnsa 3
-117.793-120.636-120.708
Jurs Ppsa 1
136.945149.505177.039
Jurs Ppsa 3
13.212713.578114.2903
Jurs Wnsa 1
270.521278.329287.146
Jurs Wnsa 2
-1079.89-1114.1-997.938
Jurs Wnsa 3
-72.5742-73.3412-73.4298
Jurs Wpsa 1
109.07683.357290.8377
Jurs Wpsa 3
8.027918.365648.69833
Num Pi Bonds
0
Tcm Name En
BigIeaf Beautyberry;AnnuaI FieabaneDaphne genkwaVerbena officinalis
Level1 Name
22.截虐药(1-4)3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
168.984186.284
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.6270
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.472-9.154
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1011
Num H Donors
6
Admet Alog P98
0.480.608
Admet Ext Ppb
-15.473-6.00041
Drug Likeness
0.32
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
23
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
10
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
23
Organic Count
3132
Rad Of Gyration
3.882744.281694.31296
Shadow Xyfrac
0.575680.594640.62394
Shadow Xzfrac
0.692130.74350.75318
Shadow Yzfrac
0.715570.744690.75311
Strain Energy
38.4841.4544.12
Es Count Ss Ch2
01
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
432.106446.085
Molecular Sasa
597.66598.254
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.737519.609819.8984
Shadow Ylength
10.051611.86519.54697
Shadow Zlength
4.258074.291254.59499
Level1 Name En
anti-malaria medicinalpurgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Molecular Savol
529.769533.256
Num Atom Classes
2930
Num Bridge Bonds
0
Num H Acceptors
1011
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45884-6.38991
Admet Solubility
-2.848-3.497
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Herb Alias Names
29741-09-1Apigenin 7-glucuronideapigenin-7-o-glucuronideApigenin 7-O-glucuronideScutellarin A(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid2CQ5KB3CH0CHEMBL254213Apigenin 7-O-.beta.-D-glucuronide
Minimized Energy
0.211.2913.18
Molecular Weight
446.080
Molecular Volume
316.58317.61323.1
Molecular Weight
432.378446.361446.4 g/mol
Molecule Formula
C21H18O11
Num Macro Chains
0
Molecular Formula
C21H18O11
Molecular Formula
C21H18O11C21H20O10
Molecular Formula
C21H18O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
3132
Num Explicit Bonds
3435
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592301.431
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.289-3.025
Admet Ext Hepatotoxic
-2.124590.565417
Admet Unknown Alog P98
0
Molecular Surface Area
390.66395.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1011
Molecular Polar Surface Area
166.14183.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4590.503
Admet Ext Ppb Applicability#Md
12.909621.9307
Fda Maximum Daily Dose (Fdamdd)
0.0070.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.814515.5914
Admet Ext Ppb Applicability#Mdpvalue
00.007605
Molecular Fractional Polar Surface Area
0.4250.462
Admet Ext Hepatotoxic Applicability#Md
11.315912.8898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
04.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000030.0021633e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.320