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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24515
- Core Entity Id
- 30438
- Source Entity Count
- 1
- Preferred Name
- Licoagrochalcone b
- Name En
- Pubchem Id
- 5318989
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)C3=CC=C(C=C3)O)C
- Molecular Formula
- C21H20O4
- Molecular Weight
- 336.3870
- Inchikey
- BOJUBZPEDAAMPG-UXBLZVDNSA-N
- Inchi
- InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4811
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6600
- Polar Surface Area
- 55.7600
- Molecular Volume
- 271.6500
- Alogp
- 4.2310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Licoagrochalcone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licoagrochalcone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licoagrochalcone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Licoagrochalcone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
licoagrochalcone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
325144-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
325144-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
325144-67-0
Role
alias
Source
TCMBank
Preferred
No
Name
4-[3-(2,2-Dimethyl-5-methoxy-2H-1-benzopyran-6-yl)acryloyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone
Role
alias
Source
TCMBank
Preferred
No
Name
6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXJ2
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040752564
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752564
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172559
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172559
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120430
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120430
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120430
Role
alias
Source
TCMBank
Preferred
No
Name
Licoagrochalcone B
Role
alias
Source
TCMBank
Preferred
No
Name
Z5795740777
Role
alias
Source
HERB_v2
Preferred
No
Name
Z5795740777
Role
alias
Source
itcmdb_public
Preferred
No
Name
licoagroachalcone B
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-325144-67-04-[3-(2,2-Dimethyl-5-methoxy-2H-1-benzopyran-6-yl)acryloyl]phenol6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalconeAC1NSXJ2AKOS040752564CHEBI:172559LMPK12120430Z5795740777licoagroachalcone B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033078
Npass
NPC6520
Tcmid
12746
Sym Map
SMIT16278
Pub Chem
5318989
Tcmbank
TCMBANKIN018310TCMBANKIN019766
Etcm Ingredient
Licoagrochalcone Blicoagroachalcone B
Itcmdb Generated
ITX-INGREDIENT-9734ABF61DF3ITX-INGREDIENT-2FA8BB194D55ITX-INGREDIENT-99A41467BCD6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51327
Jx
1.85517
Jy
1.91917
Bic
0.67955
Cic
1.13058
Phi
4.6801
Sic
0.75654
Log D
4.139
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
4.231
Chi 0
18.0267
Chi 1
11.893
Chi 2
11.3151
In Ch I
InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+
Mol Wt
336.3870000000001
Pmi X
122.252
Energy
46.31
Sc 3 C
11
Sc 3 P
49
Smiles
CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)C3=CC=C(C=C3)O)C
Zagreb
132
37 Flag
37
Chi 3 C
2.50364
Chi 3 P
8.96786
Chi V 0
14.4455
Chi V 1
8.00177
Chi V 2
6.38315
C Count
21
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.83798
Mol Log P
4.481100000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.501
Chi 3 Ch
0
Dipole X
-0.83043
Dipole Y
4.24487
Dipole Z
-0.00378
Iac Mean
1.34347
In Ch Ikey
BOJUBZPEDAAMPG-UXBLZVDNSA-N
Is Chiral
0
Suppress
0
Tcm Name
败酱草
Admet Bbb
0.268
Chi V 3 C
1.21075
Chi V 3 P
3.98113
Es Sum D O
12.254
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
3
Hbd Count
1
Iac Total
60.4562
Jurs Rasa
0.80256
Jurs Rncg
0.20033
Jurs Rncs
10.346
Jurs Rpcg
0.29547
Jurs Rpcs
2.06961
Jurs Rpsa
0.19743
Jurs Sasa
560.055
Jurs Tasa
449.48
Jurs Tpsa
110.575
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.2771
Shadow Xz
60.3528
Shadow Yz
31.2007
Shadow Nu
3.02838
Tcm Name2
白花败酱
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/白花败酱/structure/licoagroachalcone B.mol2
Chi V 3 Ch
0
Dipole Mag
4.32534
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
9.299
Es Sum Ss O
11.48
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2981
Kappa 2 Am
6.76388
Kappa 3 Am
3.76893
Num Hdonors
1
Num Chains
6
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
9.908
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.718
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.18
Es Sum Dss C
-0.146
Es Sum S Ch3
5.577
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-351.376
Jurs Dpsa 3
55.5967
Jurs Fnsa 1
0.81369
Jurs Fnsa 2
-1.466
Jurs Fnsa 3
-0.08877
Jurs Fpsa 1
0.1863
Jurs Fpsa 2
0.11687
Jurs Fpsa 3
0.0105
Jurs Pnsa 1
455.716
Jurs Pnsa 2
-821.039
Jurs Pnsa 3
-49.7139
Jurs Ppsa 1
104.339
Jurs Ppsa 3
5.88278
Jurs Wnsa 1
255.226
Jurs Wnsa 2
-459.827
Jurs Wnsa 3
-27.8425
Jurs Wpsa 1
58.4358
Jurs Wpsa 3
3.29468
Num Pi Bonds
0
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
55.976
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
2
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
-0.357
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.231
Admet Ext Ppb
0.331433
Drug Likeness
0.66
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
4
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
4.18543
Shadow Xyfrac
0.60546
Shadow Xzfrac
0.58127
Shadow Yzfrac
0.60681
Strain Energy
32.9
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
336.136
Molecular Sasa
548.386
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7323
Shadow Ylength
8.78119
Shadow Zlength
5.85535
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2OC)/C=C/C(=O)C3=CC=C(C=C3)O)C
Molecular Savol
485.445
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.22184
Admet Solubility
-4.988
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2OC)C=CC(=O)C3=CC=C(C=C3)O)C
Herb Alias Names
325144-67-0(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one6'',6''-Dimethylpyrano[2'',3'':4,3]-4'-hydroxy-2-methoxychalcone2-Propen-1-one, 1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, (2E)-(E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-oneCHEBI:172559LMPK12120430AKOS040752564Z5795740777
Minimized Energy
13.41
Molecular Weight
336.140
Molecular Volume
271.65
Molecular Weight
336.4 g/mol
Molecule Formula
C21H20O4
Num Macro Chains
0
Molecular Formula
C21H20O4
Molecular Formula
C21H20O4
Molecular Formula
C21H20O4
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.862
Admet Ext Hepatotoxic
-3.53257
Admet Unknown Alog P98
0
Molecular Surface Area
353.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
12.4612
Fda Maximum Daily Dose (Fdamdd)
0.412
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1441
Admet Ext Ppb Applicability#Mdpvalue
0.029829
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
10.151
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000216
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.064232
Quantitative Estimate Of Drug Likeness（Qed）
0.660