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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36696
- Core Entity Id
- 43984
- Source Entity Count
- 1
- Preferred Name
- Wighteone
- Name En
- Pubchem Id
- 5281814
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- KIMDVVKVNNSHGZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
- Cas Id
- 51225-30-0
- Ob Score
- 42.7967
- Mol Logp
- 4.0855
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6260
- Polar Surface Area
- 86.9900
- Molecular Volume
- 257.9300
- Alogp
- 3.9970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wighteone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wighteone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wighteone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wighteone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wighteone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
48ZS74CB9A
Role
alias
Source
itcmdb_public
Preferred
No
Name
48ZS74CB9A
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trihydroxy-6-prenylisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy-6-prenylisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
51225-30-0
Role
alias
Source
HERB_v2
Preferred
No
Name
51225-30-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
51225-30-0
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071696
Role
alias
Source
TCMBank
Preferred
No
Name
C10542
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10038
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10038
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrinin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-48ZS74CB9A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-48ZS74CB9A
Role
alias
Source
HERB_v2
Preferred
No
Name
wighteone
Role
alias
Source
TCMBank
Preferred
No
Name
广布丁公藤;白羽扇豆;光果甘草;刺桐;构棘;非洲树紫藤/非洲紫藤木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG BU DING GONG TENG;Lupinus sp.;GUANG GUO GAN CAO;CI TONG;GOU JI;BAI YU SHAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Expanse Erycibe*;Coral-tree;Licorice;White Lupin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
苦蔘;海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens;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.
3-(4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one48ZS74CB9A4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-5,7,4'-Trihydroxy-6-prenylisoflavone5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-chromenone5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromone51225-30-0AIDS071696C10542CHEBI:10038Erythrinin BUNII-48ZS74CB9A广布丁公藤;白羽扇豆;光果甘草;刺桐;构棘;非洲树紫藤/非洲紫藤木GUANG BU DING GONG TENG;Lupinus sp.;GUANG GUO GAN CAO;CI TONG;GOU JI;BAI YU SHAN DOUExpanse Erycibe*;Coral-tree;Licorice;White Lupin苦蔘;海桐皮Sophora flavescens;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.
Cas
51225-30-0
Herb
HBIN048245
Npass
NPC259166
Tcmid
22651
Tcmsp
MOL003673
Sym Map
SMIT05709
Pub Chem
5281814
Tcmbank
TCMBANKIN018561TCMBANKIN052853TCMBANKIN053234
Etcm Ingredient
Wighteone
Itcmdb Generated
ITX-INGREDIENT-80023249F456ITX-INGREDIENT-7093401158F3ITX-INGREDIENT-217CE81704D4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69947
Jx
2.00271
Jy
2.07736
Bic
0.71557
Cic
0.94438
Phi
4.65293
Sic
0.79663
Log D
3.63
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
3.997
Chi 0
18.1375
Chi 1
11.8799
Chi 2
11.1649
In Ch I
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
Mol Wt
338.359
Pmi X
166.944
Cas Id
51225-30-0
Energy
35.3
Sc 3 C
10
Sc 3 P
52
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
Zagreb
132
37 Flag
37
Chi 3 C
2.03413
Chi 3 P
9.12885
Chi V 0
13.9067
Chi V 1
7.80264
Chi V 2
6.10696
C Count
20
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.29585
Mol Log P
4.085500000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
95.065
Chi 3 Ch
0
Dipole X
3.99963
Dipole Y
0.94369
Dipole Z
0.00042
Iac Mean
1.40052
In Ch Ikey
KIMDVVKVNNSHGZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.79667242.7966721742.797
Suppress
0
Tcm Name
广布丁公藤;白羽扇豆;光果甘草;刺桐;构棘;非洲树紫藤/非洲紫藤木
Admet Bbb
-0.322
Chi V 3 C
0.9
Chi V 3 P
4.01422
Es Sum D O
12.856
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
60.2225
Jurs Rasa
0.68364
Jurs Rncg
0.17041
Jurs Rncs
8.94695
Jurs Rpcg
0.2664
Jurs Rpcs
1.99466
Jurs Rpsa
0.31635
Jurs Sasa
531.703
Jurs Tasa
363.497
Jurs Tpsa
168.207
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.2672
Shadow Xz
49.0535
Shadow Yz
27.0037
Shadow Nu
5.04775
Tcm Name2
GUANG BU DING GONG TENG;Lupinus sp.;GUANG GUO GAN CAO;CI TONG;GOU JI;BAI YU SHAN DOU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8954.mol2
Reference
658, 3025, 3785, 4095, 4685, 4713, 5007, 5220
Chi V 3 Ch
0
Dipole Mag
4.10945
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
30.065
Es Sum Ss O
5.452
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2594
Kappa 2 Am
6.7397
Kappa 3 Am
3.3112
Num Hdonors
3
Num Chains
7
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
7.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.676
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.136
Es Sum Dss C
0.896
Es Sum S Ch3
3.818
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.194
Jurs Dpsa 3
72.7272
Jurs Fnsa 1
0.79922
Jurs Fnsa 2
-1.69271
Jurs Fnsa 3
-0.12506
Jurs Fpsa 1
0.20077
Jurs Fpsa 2
0.15108
Jurs Fpsa 3
0.01172
Jurs Pnsa 1
424.949
Jurs Pnsa 2
-900.02
Jurs Pnsa 3
-66.4946
Jurs Ppsa 1
106.755
Jurs Ppsa 3
6.23264
Jurs Wnsa 1
225.947
Jurs Wnsa 2
-478.544
Jurs Wnsa 3
-35.3554
Jurs Wpsa 1
56.7618
Jurs Wpsa 3
3.31391
Num Pi Bonds
0
Tcm Name En
Expanse Erycibe*;Coral-tree;Licorice;White Lupin
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.304
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
5
Num H Donors
3
Admet Alog P98
3.997
Admet Ext Ppb
-1.38405
Drug Likeness
0.626
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
2
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.35591
Shadow Xyfrac
0.5772
Shadow Xzfrac
0.83979
Shadow Yzfrac
0.80888
Strain Energy
34.87
Es Count Ss Ch2
1
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
338.115
Molecular Sasa
538.03
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1711
Shadow Ylength
9.81375
Shadow Zlength
3.40172
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
Molecular Savol
476.958
Molecule Weight
338.38
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.60136
Admet Solubility
-4.291
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
Herb Alias Names
51225-30-0Erythrinin B5,7-Dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one5,7,4'-Trihydroxy-6-prenylisoflavoneCHEBI:1003848ZS74CB9A4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-UNII-48ZS74CB9A3-(4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Minimized Energy
0.43
Molecular Weight
338.120
Molecular Volume
257.93
Molecular Weight
338.35
Num Macro Chains
0
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.852
Admet Ext Hepatotoxic
2.20356
Admet Unknown Alog P98
0
Molecular Surface Area
338.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
10.7523
Fda Maximum Daily Dose (Fdamdd)
0.050
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0349
Admet Ext Ppb Applicability#Mdpvalue
0.615263
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
11.3165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002158
Quantitative Estimate Of Drug Likeness（Qed）
0.626