ITCMDBv1
IngredientID 11108

Apigenin-7-o-beta-d-glucuronide butyl ester

C25H26O11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11108
Core Entity Id
15512
Source Entity Count
1
Preferred Name
Apigenin-7-o-beta-d-glucuronide butyl ester
Name En
Pubchem Id
5319489
Smiles Canonical
CCCCOC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
Molecular Formula
C25H26O11
Molecular Weight
502.4720
Inchikey
ZLDBWIBQNJCHKH-LYVDORBWSA-N
Inchi
InChI=1S/C25H26O11/c1-2-3-8-33-24(32)23-21(30)20(29)22(31)25(36-23)34-14-9-15(27)19-16(28)11-17(35-18(19)10-14)12-4-6-13(26)7-5-12/h4-7,9-11,20-23,25-27,29-31H,2-3,8H2,1H3/t20-,21-,22+,23-,25+/m0/s1
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.4009
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.2330
Polar Surface Area
172.2000
Molecular Volume
376.2700
Alogp
2.1620

Names

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

Name
Apigenin-7-o-beta-d-glucuronide butyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apigenin-7-o-beta-d-glucuronide butyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apigenin-7-o-beta-d-glucuronide butyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
apigenin-7-o-β-d-glucuronide butyl ester
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

apigenin-7-o-β-d-glucuronide butyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016459
Npass
NPC104532
Tcmid
149530617
Pub Chem
5319489
Tcmbank
TCMBANKIN049536

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.46132
Jx
1.47379
Jy
1.57253
Bic
0.7988
Cic
0.7086
Phi
8.0506
Sic
0.86293
Log D
1.72
Sc 0
36
Sc 1
39
Sc 2
56
Alog P
2.162
Chi 0
25.9824
Chi 1
17.1888
Chi 2
15.8266
In Ch I
InChI=1S/C25H26O11/c1-2-3-8-33-24(32)23-21(30)20(29)22(31)25(36-23)34-14-9-15(27)19-16(28)11-17(35-18(19)10-14)12-4-6-13(26)7-5-12/h4-7,9-11,20-23,25-27,29-31H,2-3,8H2,1H3/t20-,21-,22+,23-,25+/m0/s1
Mol Wt
502.4720000000002
Pmi X
479.568
Energy
39.32
Sc 3 C
14
Sc 3 P
75
Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
Zagreb
190
Chi 3 C
2.69111
Chi 3 P
13.4894
Chi V 0
19.2351
Chi V 1
11.3249
Chi V 2
8.37306
Kappa 1
28.9941
Kappa 2
12.9018
Kappa 3
6.78186
Mol Log P
1.4009
Sc 3 Ch
0
Alog P Mr
123.069
Chi 3 Ch
0
Dipole X
-2.79636
Dipole Y
-3.50408
Dipole Z
-0.0157
Iac Mean
1.49675
In Ch Ikey
ZLDBWIBQNJCHKH-LYVDORBWSA-N
Is Chiral
0
Chi V 3 C
0.95964
Chi V 3 P
5.73154
Es Sum D O
24.964
Es Sum T N
0
E Adj Equ
576.987
E Adj Mag
762.424
Hba Count
6
Hbd Count
5
Iac Total
92.7986
Jurs Rasa
0.57783
Jurs Rncg
0.09654
Jurs Rncs
3.97212
Jurs Rpcg
0.16131
Jurs Rpcs
0.8961
Jurs Rpsa
0.42216
Jurs Sasa
715.173
Jurs Tasa
413.251
Jurs Tpsa
301.921
Num Atoms
36
Num Bonds
39
Num Rings
4
Shadow Xy
137.314
Shadow Xz
64.4237
Shadow Yz
47.7294
Shadow Nu
4.53467
V Adj Equ
425.321
V Adj Mag
490.261
Mol2 Path
/TCM_database/2003_3d_all/543.mol2
Reference
830
Chi V 3 Ch
0
Dipole Mag
4.48312
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
50.711
Es Sum Ss O
21.798
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.2295
Kappa 2 Am
11.0495
Kappa 3 Am
5.62384
Num Hdonors
5
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
2
Es Count T N
0
Es Sum Aa Ch
8.267
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.247
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.189
Es Sum Dss C
-1.307
Es Sum S Ch3
1.901
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-372.205
Jurs Dpsa 3
128.687
Jurs Fnsa 1
0.76022
Jurs Fnsa 2
-3.0503
Jurs Fnsa 3
-0.15979
Jurs Fpsa 1
0.23977
Jurs Fpsa 2
0.43567
Jurs Fpsa 3
0.02015
Jurs Pnsa 1
543.689
Jurs Pnsa 2
-2181.49
Jurs Pnsa 3
-114.274
Jurs Ppsa 1
171.484
Jurs Ppsa 3
14.4127
Jurs Wnsa 1
388.832
Jurs Wnsa 2
-1560.14
Jurs Wnsa 3
-81.7256
Jurs Wpsa 1
122.64
Jurs Wpsa 3
10.3076
Num Pi Bonds
0
Admet Psa 2 D
174.399
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
5
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.449
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.563
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
5
Admet Alog P98
2.162
Admet Ext Ppb
-5.89994
Drug Likeness
0.233
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
3
Es Count S Ch3
1
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
26
Num Ring Bonds
23
Organic Count
36
Rad Of Gyration
4.1311
Shadow Xyfrac
0.48194
Shadow Xzfrac
0.75114
Shadow Yzfrac
0.75965
Strain Energy
39.05
Es Count Ss Ch2
3
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
502.148
Molecular Sasa
699.144
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7212
Shadow Ylength
14.4472
Shadow Zlength
4.34897
Admet Bbb Level
4
Isomeric Smiles
CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
Molecular Savol
616.478
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.21564
Admet Solubility
-3.949
Canonical Smiles
CCCCOC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
Minimized Energy
0.27
Molecular Volume
376.27
Molecular Weight
502.467
Num Macro Chains
0
Molecular Formula
C25H26O11
Molecular Formula
C25H26O11
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
36
Num Explicit Bonds
39
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
271.96
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.894
Admet Ext Hepatotoxic
-3.5972
Admet Unknown Alog P98
0
Molecular Surface Area
471.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
172.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.388
Admet Ext Ppb Applicability#Md
22.783
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2099
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.365
Admet Ext Hepatotoxic Applicability#Md
13.0883
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06