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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32592
- Core Entity Id
- 39417
- Source Entity Count
- 1
- Preferred Name
- Sappanchalcone
- Name En
- Pubchem Id
- 5319493
- Smiles Canonical
- COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c(O)c1
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- JVGNTXGHBHMJDO-QHHAFSJGSA-N
- Inchi
- InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+
- Isomeric Smiles
- COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O
- Cas Id
- 94344-54-4
- Ob Score
- Mol Logp
- 2.7081
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4570
- Polar Surface Area
- 86.9900
- Molecular Volume
- 215.7400
- Alogp
- 2.9590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sappanchalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sappanchalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sappanchalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sappanchalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苏木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,4'-Trihydroxy-2'-methoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,4'-Trihydroxy-2'-methoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
94344-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
94344-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66172
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66172
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476986
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL476986
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2835459
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2835459
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2'-Methoxy-3,4,4'-Trihydroxychalcone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-Methoxy-3,4,4'-trihydroxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sappan Caesalpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2'-methoxy-3,4,4'-trihydroxychalcone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苏木SU MU(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-3,4,4'-Trihydroxy-2'-methoxychalcone94344-54-4CHEBI:66172CHEMBL476986SCHEMBL28354598.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal2'-Methoxy-3,4,4'-TrihydroxychalconeSappan Caesalpinia
Cross References
Trusted external identifiers retained for this final record.
Cas
94344-54-4
Hit
C0772
Herb
HBIN043129HBIN005875
Npass
NPC301178
Tcmid
2309114092
Sym Map
SMIT26657SMIT20447
Tcm Id
123611546115471154811549115501155121403
Pub Chem
5319493
Tcmbank
TCMBANKIN020017TCMBANKIN052209TCMBANKIN061637
Etcm Ingredient
2'-Methoxy-3,4,4'-trihydroxychalcone
Itcmdb Generated
ITX-INGREDIENT-C6750FF59B6AITX-INGREDIENT-52CB17B93710ITX-INGREDIENT-71A4E664A605ITX-INGREDIENT-BDA692FF739B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.17989
Jy
2.26705
Bic
0.71312
Cic
0.89308
Phi
4.61688
Sic
0.79667
Log D
2.867
Sc 0
21
Sc 1
22
Sc 2
30
Type
Other ingredients
Alog P
2.959
Chi 0
15.4054
Chi 1
10.0072
Chi 2
8.93868
In Ch I
InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+
Mol Wt
286.283
Pmi X
101.213
Cas Id
94344-54-4
Energy
30.02
Sc 3 C
7
Sc 3 P
37
Smiles
c1(O[H])c([H])c([H])c(C(\C([H])=C([H])\c2c([H])c(O[H])c(O[H])c([H])c2[H])=O)c(OC([H])([H])[H])c1[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.50265
Chi 3 P
7.29573
Chi V 0
11.2769
Chi V 1
6.12406
Chi V 2
4.33032
C Count
16
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.73338
Mol Log P
2.708100000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
78.497
Chi 3 Ch
0
Dipole X
1.12905
Dipole Y
-3.27865
Dipole Z
0.00047
Iac Mean
1.44606
In Ch Ikey
JVGNTXGHBHMJDO-QHHAFSJGSA-N
Is Chiral
0
Suppress
0
Tcm Name
苏木
Admet Bbb
-0.643
Chi V 3 C
0.48988
Chi V 3 P
2.87719
Es Sum D O
12.1
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.60132
Jurs Rncg
0.18197
Jurs Rncs
9.55405
Jurs Rpcg
0.29019
Jurs Rpcs
2.24288
Jurs Rpsa
0.39867
Jurs Sasa
476.769
Jurs Tasa
286.692
Jurs Tpsa
190.077
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.4983
Shadow Xz
43.6666
Shadow Yz
24.1578
Shadow Nu
4.5538
Tcm Name2
SU MU
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/苏木/structure/sappanchalcone.mol2
Reference
1299, 4494
Chi V 3 Ch
0
Dipole Mag
3.4676
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
27.944
Es Sum Ss O
5.046
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.086
Kappa 2 Am
6.42679
Kappa 3 Am
3.6188
Num Hdonors
3
Num Chains
6
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
8.457
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.686
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.827
Es Sum Dss C
-0.307
Es Sum S Ch3
1.409
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-272.438
Jurs Dpsa 3
78.7186
Jurs Fnsa 1
0.78571
Jurs Fnsa 2
-1.55793
Jurs Fnsa 3
-0.15069
Jurs Fpsa 1
0.21428
Jurs Fpsa 2
0.13882
Jurs Fpsa 3
0.01442
Jurs Pnsa 1
374.603
Jurs Pnsa 2
-742.77
Jurs Pnsa 3
-71.8413
Jurs Ppsa 1
102.166
Jurs Ppsa 3
6.87724
Jurs Wnsa 1
178.599
Jurs Wnsa 2
-354.129
Jurs Wnsa 3
-34.2517
Jurs Wpsa 1
48.7094
Jurs Wpsa 3
3.27885
Num Pi Bonds
0
Tcm Name En
SU MU
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
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
2.959
Admet Ext Ppb
-0.614557
Drug Likeness
0.457
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.60554
Shadow Xyfrac
0.60626
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.79876
Strain Energy
32.04
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
286.084
Molecular Sasa
479.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4871
Shadow Ylength
8.8929
Shadow Zlength
3.4009
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O
Molecular Savol
427.508
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.90907
Admet Solubility
-2.986
Canonical Smiles
COC1=C(C=CC(=C1)O)C(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
94344-54-4CHEBI:66172(E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one2-Propen-1-one,3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (2E)-3,4,4'-Trihydroxy-2'-methoxychalcone(2E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)-, (E)-CHEMBL476986SCHEMBL2835459
Minimized Energy
-2.02
Molecular Weight
286.080
Molecular Volume
215.74
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.257
Admet Ext Hepatotoxic
-4.50935
Admet Unknown Alog P98
0
Molecular Surface Area
289.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
11.1878
Fda Maximum Daily Dose (Fdamdd)
0.824
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8844
Admet Ext Ppb Applicability#Mdpvalue
0.390509
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
9.50967
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.227899
Quantitative Estimate Of Drug Likeness（Qed）
0.457