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Herb: 4Ingredient: 1Reference: 12Target: 17Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 750
- Core Entity Id
- 4026
- Source Entity Count
- 1
- Preferred Name
- Cardamomin
- Name En
- Cardamomin
- Pubchem Id
- 641785
- Smiles Canonical
- COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- NYSZJNUIVUBQMM-BQYQJAHWSA-N
- Inchi
- InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+
- Isomeric Smiles
- COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O
- Cas Id
- 19309-14-9
- Ob Score
- 65.5310
- Mol Logp
- 3.0025
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6620
- Polar Surface Area
- 66.7600
- Molecular Volume
- 205.1100
- Alogp
- 3.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',4'-Dihydroxy-6'-Methhoxychalcone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2',4'-Dihydroxy-6'-Methhoxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',4'-dihydroxy-6'-methhoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',4'-dihydroxy-6'-methhoxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4'-dihydroxy-6'-methhoxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2',4'-dihydroxy-6'-methhoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cardamomin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cardamomin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cardamomin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cardamomin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Cardamonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Cardamonin
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
18956-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18956-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
19309-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
19309-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19309-14-9
Role
alias
Source
TCMBank
Preferred
No
Name
2',4'-dihydroxy-6'-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4'-dihydroxy-6'-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000221
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-345183
Role
alias
Source
TCMBank
Preferred
No
Name
Alpinetin chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpinetin chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cardamonin
Role
alias
Source
TCMBank
Preferred
No
Name
Cardamonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cardamonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroxymethoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroxymethoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000534
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000876992
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL25194293
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25194293
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440601
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04716487
Role
alias
Source
TCMBank
Preferred
No
Name
草豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia katsumadai
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
大草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',4'-Dihydroxy-6'-Methhoxychalcone(E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one(E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one(E)-Cardamonin1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one18956-16-619309-14-92',4'-dihydroxy-6'-methoxychalcone2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-ACon1_000221AIDS-345183Alpinetin chalconeCardamoninDihydroxymethoxychalconeMEGxp0_000534MLS000876992SCHEMBL25194293SMR000440601ZINC04716487草豆蔻Alpinia katsumadai16.化湿药(9-9)dampness-resolving medicinal大草蔻DA CAO KOUBeautiful Galangal
Cross References
Trusted external identifiers retained for this final record.
Cas
19309-14-9
Hit
C1216
Herb
HBIN004322HBIN019722HBIN019723
Npass
NPC87231
Tcmid
230353187
Tcmsp
MOL000229MOL000241
Sym Map
SMIT02874SMIT02884SMIT22829
Tcm Id
5893
Pub Chem
64178592852019
Tcmbank
TCMBANKIN020286TCMBANKIN061741TCMBANKIN009655TCMBANKIN050666
Etcm Ingredient
2',4'-dihydroxy-6'-methhoxychalconeCardamonin
Itcmdb Generated
ITX-INGREDIENT-14C3D45A865DITX-INGREDIENT-227A40F63FD1ITX-INGREDIENT-28174736AC3DITX-INGREDIENT-5DE5E73B84D1ITX-INGREDIENT-3C856152F087
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
2.25819
Jy
2.34447
Bic
0.75837
Cic
0.63774
Phi
4.4225
Sic
0.85243
Log D
2.839
Sc 0
20
Sc 1
21
Sc 2
28
Type
Other ingredients
Alog P
3.201
Chi 0
14.5352
Chi 1
9.61339
Chi 2
8.3582
In Ch I
InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7-
Mol Wt
270.284
Pmi X
97.241
Cas Id
19309-14-9
Energy
29
Sc 3 C
6
Sc 3 P
35
Smiles
COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
Zagreb
98
37 Flag
37
Chi 3 C
1.24198
Chi 3 P
6.61711
Chi V 0
10.9071
Chi V 1
5.98977
Chi V 2
4.15042
C Count
16
Kappa 1
16.3719
Kappa 2
7.85204
Kappa 3
4.49632
Mol Log P
3.002500000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.803
Chi 3 Ch
0
Dipole X
-0.53505
Dipole Y
-3.11212
Dipole Z
-0.00049
Iac Mean
1.40208
In Ch Ikey
NYSZJNUIVUBQMM-BQYQJAHWSA-NNYSZJNUIVUBQMM-FPLPWBNLSA-N
Is Chiral
0
Ob Score
65.53165.5314835665.53148468.9668.96043668.96043622
Suppress
0
Tcm Name
草豆蔻
Admet Bbb
-0.238
Chi V 3 C
0.41566
Chi V 3 P
2.75916
Es Sum D O
12.121
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
47.6708
Jurs Rasa
0.72318
Jurs Rncg
0.2067
Jurs Rncs
10.7197
Jurs Rpcg
0.33429
Jurs Rpcs
2.42224
Jurs Rpsa
0.27681
Jurs Sasa
452.871
Jurs Tasa
327.51
Jurs Tpsa
125.361
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
79.6675
Shadow Xz
40.7241
Shadow Yz
24.3239
Shadow Nu
4.24583
Tcm Name2
DA CAO KOU
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/16.化湿药(9-9)/草豆蔻/3D/Cardamonin.mol2
Reference
6, 5508
Chi V 3 Ch
0
Dipole Mag
3.15776
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
19.145
Es Sum Ss O
5.005
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1457
Kappa 2 Am
6.25278
Kappa 3 Am
3.40226
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.712
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.549
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.998
Es Sum Dss C
-0.4
Es Sum S Ch3
1.366
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-263.997
Jurs Dpsa 3
59.728
Jurs Fnsa 1
0.79147
Jurs Fnsa 2
-1.38119
Jurs Fnsa 3
-0.1182
Jurs Fpsa 1
0.20852
Jurs Fpsa 2
0.11891
Jurs Fpsa 3
0.01369
Jurs Pnsa 1
358.434
Jurs Pnsa 2
-625.5
Jurs Pnsa 3
-53.5259
Jurs Ppsa 1
94.4367
Jurs Ppsa 3
6.20207
Jurs Wnsa 1
162.324
Jurs Wnsa 2
-283.27
Jurs Wnsa 3
-24.2403
Jurs Wpsa 1
42.7676
Jurs Wpsa 3
2.80873
Num Pi Bonds
0
Tcm Name En
Alpinia katsumadai
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
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
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.201
Admet Ext Ppb
2.17931
Drug Likeness
0.662
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
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
14
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.63916
Shadow Xyfrac
0.61522
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.79753
Strain Energy
30.7
Es Count Ss Ch2
0
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
270.089
Molecular Sasa
470.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4375
Shadow Ylength
8.96928
Shadow Zlength
3.40038
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)OCOC1=CC(=CC(=C1C(=O)/C=C\C2=CC=CC=C2)O)O
Molecular Savol
418.375
Molecule Weight
270.3
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.89923
Admet Solubility
-3.269
Canonical Smiles
COC1=CC(=CC(=C1C(=O)C=CC2=CC=CC=C2)O)O
Herb Alias Names
SCHEMBL25194293
Minimized Energy
-1.7
Molecular Weight
270.090
Molecular Volume
205.11
Molecular Weight
270.28
Num Macro Chains
0
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.658
Admet Ext Hepatotoxic
-4.98868
Admet Unknown Alog P98
0
Molecular Surface Area
278.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
11.4563
Fda Maximum Daily Dose (Fdamdd)
0.764
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1156
Admet Ext Ppb Applicability#Mdpvalue
0.266255
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
11.495
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000231
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001142
Quantitative Estimate Of Drug Likeness（Qed）
0.662