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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33623
- Core Entity Id
- 40566
- Source Entity Count
- 1
- Preferred Name
- Sophoraisoflavanone,a
- Name En
- Pubchem Id
- 442822
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- AALISTBXLBQUEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
- Cas Id
- 117204-81-6
- Ob Score
- 0.9676
- Mol Logp
- 3.6796
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7110
- Polar Surface Area
- 96.2200
- Molecular Volume
- 335.4500
- Alogp
- 4.9010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sophoraisoflavanone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sophoraisoflavanone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sophoraisoflavanone,A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sophoraisoflavanone,a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sophoraisoflavanone,a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
岭南槐树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LING NAN HUAI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tomentose Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
69573-59-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
69573-59-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331962
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331962
Role
alias
Source
HERB_v2
Preferred
No
Name
F92913
Role
alias
Source
HERB_v2
Preferred
No
Name
F92913
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050480
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050480
Role
alias
Source
HERB_v2
Preferred
No
Name
Sophoraisoflavanone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sophoraisoflavanone A
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DGH
Role
alias
Source
TCMBank
Preferred
No
Name
C10530
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sophoraisoflavanone A岭南槐树LING NAN HUAI SHUTomentose Sophora69573-59-7DTXSID00331962F92913LMPK120504805,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-oneAC1L9DGHC10530
Cross References
Trusted external identifiers retained for this final record.
Cas
117204-81-6
Herb
HBIN044380HBIN044379
Npass
NPC19615
Tcmid
20077
Tcmsp
MOL006647
Sym Map
SMIT01192
Tcm Id
11388113892470324704
Pub Chem
442822
Tcmbank
TCMBANKIN046996TCMBANKIN058792
Etcm Ingredient
Sophoraisoflavanone A
Itcmdb Generated
ITX-INGREDIENT-57D5CBCFCCF3ITX-INGREDIENT-709714866EFB
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16832
Jx
2.02124
Jy
2.10527
Bic
0.78864
Cic
0.68965
Phi
6.61783
Sic
0.85803
Log D
4.776
Sc 0
29
Sc 1
31
Sc 2
44
Type
Other ingredients
Alog P
4.901
Chi 0
21.129
Chi 1
13.8666
Chi 2
12.456
In Ch I
InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3
Mol Wt
370.4010000000001
Pmi X
231.354
Cas Id
117204-81-6
Energy
71.18
Sc 3 C
11
Sc 3 P
60
Smiles
CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
Zagreb
150
37 Flag
37
Chi 3 C
2.06331
Chi 3 P
10.248
Chi V 0
16.8589
Chi V 1
9.72977
Chi V 2
7.11598
C Count
23
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
5.25777
Mol Log P
3.679600000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
110.871
Chi 3 Ch
0
Dipole X
5.40117
Dipole Y
3.80051
Dipole Z
-0.02533
Iac Mean
1.38566
In Ch Ikey
AALISTBXLBQUEH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
0.9676272720.968
Suppress
0
Tcm Name
岭南槐树
Chi V 3 C
0.91292
Chi V 3 P
4.97303
Es Sum D O
13.175
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
3
Hbd Count
3
Iac Total
76.2117
Jurs Rasa
0.70047
Jurs Rncg
0.14439
Jurs Rncs
7.54998
Jurs Rpcg
0.20118
Jurs Rpcs
0.97183
Jurs Rpsa
0.29952
Jurs Sasa
601.683
Jurs Tasa
421.463
Jurs Tpsa
180.22
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
109.52
Shadow Xz
67.6473
Shadow Yz
37.4989
Shadow Nu
2.99929
Tcm Name2
LING NAN HUAI SHU
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2007_3d_all/20093.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.60433
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
30.289
Es Sum Ss O
11.544
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.361
Kappa 2 Am
8.98444
Kappa 3 Am
4.31669
Num Hdonors
3
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
5.656
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.507
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.08
Es Sum Dss C
0.771
Es Sum S Ch3
5.874
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-421.021
Jurs Dpsa 3
82.5498
Jurs Fnsa 1
0.84986
Jurs Fnsa 2
-2.12316
Jurs Fnsa 3
-0.12601
Jurs Fpsa 1
0.15013
Jurs Fpsa 2
0.13247
Jurs Fpsa 3
0.01118
Jurs Pnsa 1
511.352
Jurs Pnsa 2
-1277.46
Jurs Pnsa 3
-75.8179
Jurs Ppsa 1
90.3308
Jurs Ppsa 3
6.7319
Jurs Wnsa 1
307.672
Jurs Wnsa 2
-768.629
Jurs Wnsa 3
-45.6183
Jurs Wpsa 1
54.3505
Jurs Wpsa 3
4.05047
Num Pi Bonds
0
Tcm Name En
Tomentose Sophora
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.8
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.7
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
4.901
Admet Ext Ppb
2.20045
Drug Likeness
0.711
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
1
Es Count Dss C
2
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.99617
Shadow Xyfrac
0.60813
Shadow Xzfrac
0.6246
Shadow Yzfrac
0.62451
Strain Energy
57.75
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
398.173
Molecular Sasa
628.079
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0233
Shadow Ylength
9.99219
Shadow Zlength
6.00916
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
Molecular Savol
550.101
Molecule Weight
398.49
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
0.073127
Admet Solubility
-5.115
Canonical Smiles
CC(=CCC1=C(C=CC(=C1OC)C2COC3=CC(=CC(=C3C2=O)O)O)O)C
Herb Alias Names
Sophoraisoflavanone A69573-59-7DTXSID00331962LMPK12050480F92913
Minimized Energy
13.43
Molecular Weight
370.140
Molecular Volume
335.45
Molecular Weight
398.449
Molecule Formula
C21H22O6
Num Macro Chains
0
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.45
Admet Ext Hepatotoxic
-3.73793
Admet Unknown Alog P98
0
Molecular Surface Area
411.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
12.3626
Fda Maximum Daily Dose (Fdamdd)
0.608
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2312
Admet Ext Ppb Applicability#Mdpvalue
0.039015
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
12.7833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.711