ITCMDBv1
IngredientID 43769

3,7,4'-tri-O-acetylkaempferol

C21H16O9

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43769
Core Entity Id
86780
Source Entity Count
1
Preferred Name
3,7,4'-tri-O-acetylkaempferol
Name En
Pubchem Id
44584293
Smiles Canonical
CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(O)c3c(=O)c2OC(C)=O)cc1
Molecular Formula
C21H16O9
Molecular Weight
412.3460
Inchikey
DJKUFDVJACBQPB-UHFFFAOYSA-N
Inchi
InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.9010
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
125.4300
Molecular Volume
300.8100
Alogp
1.9010

Names

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

Name
3,7,4'-tri-O-acetylkaempferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7,4'-tri-O-acetylkaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

通草Tetrapanax papyriferus4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN012723
Etcm Ingredient
3,7,4'-tri-O-acetylkaempferol
Itcmdb Generated
ITX-INGREDIENT-0E4FE437398FITX-INGREDIENT-34713736BF1C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48172
Jx
1.9944
Jy
2.12313
Bic
0.64164
Cic
1.42516
Phi
6.10802
Sic
0.70955
Log D
1.9
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
1.901
Chi 0
21.9993
Chi 1
14.1508
Chi 2
13.7441
Pmi X
358.457
Energy
48.84
Sc 3 C
12
Sc 3 P
58
Smiles
C1(c2c([H])c([H])c(OC(C([H])([H])[H])=O)c([H])c2[H])=C(C(c3c(O1)c([H])c(OC(C([H])([H])[H])=O)c([H])c3O[H])=O)OC(C([H])([H])[H])=O
Zagreb
156
37 Flag
37
Chi 3 C
2.77775
Chi 3 P
9.79987
Chi V 0
16.1773
Chi V 1
8.64916
Chi V 2
6.21027
C Count
21
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
6.2925
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
102.049
Chi 3 Ch
0
Dipole X
2.33137
Dipole Y
-0.91855
Dipole Z
-0.00016
Iac Mean
1.50686
Is Chiral
0
Tcm Name
通草
Chi V 3 C
0.80848
Chi V 3 P
3.79186
Es Sum D O
46.776
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
8
Hbd Count
1
Iac Total
69.3158
Jurs Rasa
0.61499
Jurs Rncg
0.13139
Jurs Rncs
5.18083
Jurs Rpcg
0.14398
Jurs Rpcs
1.32152
Jurs Rpsa
0.385
Jurs Sasa
621.687
Jurs Tasa
382.336
Jurs Tpsa
239.351
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
115.54
Shadow Xz
52.0301
Shadow Yz
33.2115
Shadow Nu
5.33335
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/3,7,4'-tri-O-acetylkaempferol.mol2
Chi V 3 Ch
0
Dipole Mag
2.5058
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
10.245
Es Sum Ss O
20.71
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3708
Kappa 2 Am
8.57434
Kappa 3 Am
4.81572
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
8.24
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.292
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.224
Es Sum S Ch3
3.542
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-11.1085
Jurs Dpsa 3
80.9984
Jurs Fnsa 1
0.50893
Jurs Fnsa 2
-1.3942
Jurs Fnsa 3
-0.1001
Jurs Fpsa 1
0.49106
Jurs Fpsa 2
0.89683
Jurs Fpsa 3
0.03019
Jurs Pnsa 1
316.398
Jurs Pnsa 2
-866.751
Jurs Pnsa 3
-62.2255
Jurs Ppsa 1
305.289
Jurs Ppsa 3
18.7729
Jurs Wnsa 1
196.7
Jurs Wnsa 2
-538.848
Jurs Wnsa 3
-38.6848
Jurs Wpsa 1
189.794
Jurs Wpsa 3
11.6709
Num Pi Bonds
0
Tcm Name En
Tetrapanax papyriferus
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Admet Psa 2 D
125.739
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
1
Admet Alog P98
1.901
Admet Ext Ppb
-1.86336
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
0
Es Count Dss C
6
Es Count S Ch3
3
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
4.08956
Shadow Xyfrac
0.54051
Shadow Xzfrac
0.84371
Shadow Yzfrac
0.82862
Strain Energy
37.46
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
412.079
Molecular Sasa
596.568
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1355
Shadow Ylength
11.7869
Shadow Zlength
3.4004
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
4
Molecular Savol
532.07
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.43761
Admet Solubility
-3.177
Minimized Energy
11.38
Molecular Weight
412.080
Molecular Volume
300.81
Molecular Weight
412.346
Num Macro Chains
0
Molecular Formula
C21H16O9
Molecular Formula
C21H16O9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
183.633
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.355
Admet Ext Hepatotoxic
4.30545
Admet Unknown Alog P98
0
Molecular Surface Area
395.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
125.43
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.307
Admet Ext Ppb Applicability#Md
10.6876
Fda Maximum Daily Dose (Fdamdd)
0.750
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2804
Admet Ext Ppb Applicability#Mdpvalue
0.647607
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
8.94331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001594
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.485734
Quantitative Estimate Of Drug Likeness（Qed）
0.508