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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48557
- Core Entity Id
- 91568
- Source Entity Count
- 1
- Preferred Name
- 6,8-diprenylkaempferol
- Name En
- Pubchem Id
- 1849
- Smiles Canonical
- CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4700
- Inchikey
- HKKPHUAEOHCSKC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.5850
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 107.2200
- Molecular Volume
- 336.4800
- Alogp
- 5.5850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,8-diprenylkaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,8-diprenylkaempferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海桐皮Erythrina variegate15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028806
Etcm Ingredient
6,8-diprenylkaempferol
Itcmdb Generated
ITX-INGREDIENT-0887C22AD478ITX-INGREDIENT-B3220165C65D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51048
Jx
2.18497
Jy
2.26565
Bic
0.64694
Cic
1.4437
Phi
6.69124
Sic
0.70858
Log D
4.455
Sc 0
31
Sc 1
33
Sc 2
48
Alog P
5.585
Chi 0
22.8695
Chi 1
14.612
Chi 2
13.8673
Pmi X
408.708
Energy
36.32
Sc 3 C
13
Sc 3 P
64
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3O[H])=O)O[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.69708
Chi 3 P
11.1543
Chi V 0
17.9837
Chi V 1
9.92912
Chi V 2
7.98543
C Count
25
Kappa 1
25.6198
Kappa 2
10.9505
Kappa 3
5.74218
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
122.219
Chi 3 Ch
0
Dipole X
3.74852
Dipole Y
1.07982
Dipole Z
0.00113
Iac Mean
1.37994
Is Chiral
0
Tcm Name
海桐皮
Chi V 3 C
1.29529
Chi V 3 P
5.01519
Es Sum D O
13.07
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
2
Hbd Count
4
Iac Total
78.6571
Jurs Rasa
0.7305
Jurs Rncg
0.13379
Jurs Rncs
6.8812
Jurs Rpcg
0.2286
Jurs Rpcs
1.54596
Jurs Rpsa
0.26949
Jurs Sasa
651.673
Jurs Tasa
476.048
Jurs Tpsa
175.625
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
124.069
Shadow Xz
52.3077
Shadow Yz
36.374
Shadow Nu
5.37655
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/海桐皮/structure/6,8-diprenylkaempferol.mol2
Chi V 3 Ch
0
Dipole Mag
3.90095
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
41.904
Es Sum Ss O
5.908
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.8072
Kappa 2 Am
9.09489
Kappa 3 Am
4.58485
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.802
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.229
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.709
Es Sum Dss C
0.444
Es Sum S Ch3
7.605
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-509.173
Jurs Dpsa 3
82.478
Jurs Fnsa 1
0.89066
Jurs Fnsa 2
-2.40263
Jurs Fnsa 3
-0.11636
Jurs Fpsa 1
0.10933
Jurs Fpsa 2
0.10676
Jurs Fpsa 3
0.0102
Jurs Pnsa 1
580.423
Jurs Pnsa 2
-1565.72
Jurs Pnsa 3
-75.8281
Jurs Ppsa 1
71.2502
Jurs Ppsa 3
6.64994
Jurs Wnsa 1
378.246
Jurs Wnsa 2
-1020.34
Jurs Wnsa 3
-49.4152
Jurs Wpsa 1
46.4319
Jurs Wpsa 3
4.33358
Num Pi Bonds
0
Tcm Name En
Erythrina variegate
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.493
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
6
Num H Donors
4
Admet Alog P98
5.586
Admet Ext Ppb
-0.279132
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
5
Es Count S Ch3
4
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
26
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.45126
Shadow Xyfrac
0.52541
Shadow Xzfrac
0.84057
Shadow Yzfrac
0.8282
Strain Energy
33.68
Es Count Ss Ch2
2
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
422.173
Molecular Sasa
650.032
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2913
Shadow Ylength
12.9095
Shadow Zlength
3.40205
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Molecular Savol
571.406
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.24852
Admet Solubility
-5.548
Minimized Energy
2.64
Molecular Weight
422.170
Molecular Volume
336.48
Molecular Weight
422.47
Num Macro Chains
0
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.006
Admet Ext Hepatotoxic
0.906721
Admet Unknown Alog P98
0
Molecular Surface Area
440.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
11.7436
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9814
Admet Ext Ppb Applicability#Mdpvalue
0.161085
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
11.4919
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022912
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001155
Quantitative Estimate Of Drug Likeness（Qed）
0.415