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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8902
- Core Entity Id
- 13062
- Source Entity Count
- 1
- Preferred Name
- 8-isopentenyl-kaempferol
- Name En
- Pubchem Id
- 129716399
- Smiles Canonical
- CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- LXQNXLHRQNVHFY-FPYGCLRLSA-N
- Inchi
- InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-10,21-23,25H,1-2H3/b8-3+
- Isomeric Smiles
- CC(C)/C=C/C1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
- Cas Id
- 28610-31-3
- Ob Score
- 38.0440
- Mol Logp
- 3.9516
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5670
- Polar Surface Area
- 107.2200
- Molecular Volume
- 284.6800
- Alogp
- 3.5780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Isopentenyl-Kaempferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-Isopentenyl-kaempferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-Isopentenyl-kaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-isopentenyl-kaempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-isopentenyl-kaempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lightyellow Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦参KU SHENLightyellow Sophora
Cross References
Trusted external identifiers retained for this final record.
Cas
28610-31-3
Herb
HBIN013798
Npass
NPC9117
Tcmid
1158538326
Tcmsp
MOL003542
Sym Map
SMIT01120
Tcm Id
10535
Pub Chem
129716399
Tcmbank
TCMBANKIN051340
Etcm Ingredient
8-Isopentenyl-kaempferol
Itcmdb Generated
ITX-INGREDIENT-1AFAD99DE13EITX-INGREDIENT-C3B8685D69CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.71545
Jx
2.05934
Jy
2.14637
Bic
0.71866
Cic
0.98498
Phi
5.04085
Sic
0.79044
Log D
3.576
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
3.578
Chi 0
19.0077
Chi 1
12.2906
Chi 2
11.7043
In Ch I
InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-10,21-23,25H,1-2H3/b8-3+
Mol Wt
354.3580000000001
Pmi X
331.66
Cas Id
28610-31-3
Energy
40.27
Sc 3 C
11
Sc 3 P
55
Smiles
c1([H])c(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c1O[H]
Zagreb
138
Chi 3 C
2.23925
Chi 3 P
9.57537
Chi V 0
14.4313
Chi V 1
8.18284
Chi V 2
6.52216
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.3795
Mol Log P
3.951600000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.01
Chi 3 Ch
0
Dipole X
3.07225
Dipole Y
-3.72948
Dipole Z
0.07499
Iac Mean
1.42819
In Ch Ikey
LXQNXLHRQNVHFY-FPYGCLRLSA-N
Is Chiral
0
Ob Score
38.04438.04433524
Suppress
0
Tcm Name
苦参
Chi V 3 C
0.99195
Chi V 3 P
4.32258
Es Sum D O
12.653
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
4
Iac Total
65.697
Jurs Rasa
0.64675
Jurs Rncg
0.15097
Jurs Rncs
4.88531
Jurs Rpcg
0.22071
Jurs Rpcs
1.43934
Jurs Rpsa
0.35324
Jurs Sasa
550.829
Jurs Tasa
356.251
Jurs Tpsa
194.577
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.511
Shadow Xz
43.8511
Shadow Yz
36.1752
Shadow Nu
3.52166
Tcm Name2
KU SHEN
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4485.mol2
Reference
6, 1521, 2703, 4430
Chi V 3 Ch
0
Dipole Mag
4.83252
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
40.143
Es Sum Ss O
5.863
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4414
Kappa 2 Am
7.10697
Kappa 3 Am
3.49171
Num Hdonors
4
Num Chains
8
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
7.02
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.202
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.861
Es Sum Dss C
0.336
Es Sum S Ch3
3.803
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-418.472
Jurs Dpsa 3
86.6918
Jurs Fnsa 1
0.87985
Jurs Fnsa 2
-2.22485
Jurs Fnsa 3
-0.14467
Jurs Fpsa 1
0.12014
Jurs Fpsa 2
0.10838
Jurs Fpsa 3
0.01271
Jurs Pnsa 1
484.65
Jurs Pnsa 2
-1225.51
Jurs Pnsa 3
-79.6879
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
7.00392
Jurs Wnsa 1
266.959
Jurs Wnsa 2
-675.046
Jurs Wnsa 3
-43.8944
Jurs Wpsa 1
36.4528
Jurs Wpsa 3
3.85796
Num Pi Bonds
0
Tcm Name En
Lightyellow Sophora
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
0.307
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.528
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
3.578
Admet Ext Ppb
-4.04547
Drug Likeness
0.567
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.29777
Shadow Xyfrac
0.59444
Shadow Xzfrac
0.74933
Shadow Yzfrac
0.74603
Strain Energy
35.68
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.126
Molecular Sasa
547.561
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3557
Shadow Ylength
11.8953
Shadow Zlength
4.0764
Admet Bbb Level
4
Isomeric Smiles
CC(C)/C=C/C1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
Molecular Savol
483.528
Molecule Weight
354.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.898612
Admet Solubility
-4.002
Canonical Smiles
CC(C)C=CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O
Minimized Energy
4.59
Molecular Weight
356.130
Molecular Volume
284.68
Molecular Weight
356.369
Molecule Formula
C20H18O6
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.448
Admet Ext Hepatotoxic
-1.92554
Admet Unknown Alog P98
0
Molecular Surface Area
352.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.349
Admet Ext Ppb Applicability#Md
12.609
Fda Maximum Daily Dose (Fdamdd)
0.693
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.885
Admet Ext Ppb Applicability#Mdpvalue
0.01952
Molecular Fractional Polar Surface Area
0.303
Admet Ext Hepatotoxic Applicability#Md
13.2776
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.630