ITCMDBv1
IngredientID 5926

Tsaokoarylone

C20H20O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5926
Core Entity Id
9771
Source Entity Count
1
Preferred Name
Tsaokoarylone
Name En
Pubchem Id
24901215
Smiles Canonical
COC1=C(C=CC(=C1)C=CC=CC(=O)CCC2=CC=C(C=C2)O)O
Molecular Formula
C20H20O4
Molecular Weight
324.3760
Inchikey
VJBQUBGTUNBGDY-ZUVMSYQZSA-N
Inchi
InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C=C/C(=O)CCC2=CC=C(C=C2)O)O
Cas Id
Ob Score
4.5260
Mol Logp
3.8777
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.5990
Polar Surface Area
66.7600
Molecular Volume
256.2200
Alogp
4.1500

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(4E,6E)-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)-4
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tsaokoarylone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4E,6E)-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)-4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4e,6e)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4e,6e)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tsaokoarylone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tsaokoarylone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tsaokoarylone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tsaokoarylone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one (21)
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one (21)
Role
alias
Source
itcmdb_public
Preferred
No
Name
811471-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
811471-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763408
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763408
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM246501
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246501
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL475821
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL475821
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsaokoarylone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tsaokoarylone
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4E,6E)-7-(4-Hydroxy-3-Methoxyphenyl)-1-(4-Hydroxyphenyl)-4(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one (21)811471-20-2AKOS040763408BDBM246501CHEMBL475821

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010343HBIN047284
Npass
NPC151167
Tcmid
35661
Tcmsp
MOL000075
Sym Map
SMIT02753SMIT27328
Pub Chem
24901215
Tcmbank
TCMBANKIN048991TCMBANKIN049608
Etcm Ingredient
(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4
Itcmdb Generated
ITX-INGREDIENT-14B0A601B3F3ITX-INGREDIENT-DE886368F2AB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.60538
Jx
1.80007
Jy
1.85213
Bic
0.70868
Cic
0.97957
Phi
6.63345
Sic
0.78635
Log D
4.147
Sc 0
24
Sc 1
25
Sc 2
32
Type
Other ingredients
Alog P
4.15
Chi 0
17.3636
Chi 1
11.5797
Chi 2
9.91756
In Ch I
InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+
Mol Wt
324.376
Pmi X
98.979298.9944
Energy
27.6127.64
Sc 3 C
6
Sc 3 P
37
Zagreb
114
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.75789
Chi V 0
13.476
Chi V 1
7.60756
Chi V 2
5.28227
C Count
20
Kappa 1
20.3136
Kappa 2
10.8711
Kappa 3
7.42439
Mol Log P
3.877700000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
96.179
Chi 3 Ch
0
Dipole X
-3.15132-3.15167
Dipole Y
-1.71761-1.71765
Dipole Z
0.000110.00044
Iac Mean
1.34858
In Ch Ikey
VJBQUBGTUNBGDY-ZUVMSYQZSA-N
Is Chiral
0
Ob Score
4.5264.5263694.526369461
Suppress
0
Admet Bbb
0.055
Chi V 3 C
0.49542
Chi V 3 P
3.48209
Es Sum D O
11.816
Es Sum T N
0
E Adj Equ
297.848
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.734290.73441
Jurs Rncg
0.18751
Jurs Rncs
9.72427
Jurs Rpcg
0.31742
Jurs Rpcs
2.45335
Jurs Rpsa
0.265580.2657
Jurs Sasa
579.887580.128
Jurs Tasa
425.811426.052
Jurs Tpsa
154.076
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
98.870898.934
Shadow Xz
58.663758.6667
Shadow Yz
23.488423.5275
Shadow Nu
6.020786.02123
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/山药/3D/(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4 .mol2/TCM_database/16.化湿药(9-9)/草果/Structure/tsaokoarylone.mol2
Chi V 3 Ch
0
Dipole Mag
3.5893.58933
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
18.737
Es Sum Ss O
5.039
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8181
Kappa 2 Am
8.93489
Kappa 3 Am
5.89272
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
11.884
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.605
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.822
Es Sum Dss C
0.038
Es Sum S Ch3
1.495
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.751-355.992
Jurs Dpsa 3
71.71471.7209
Jurs Fnsa 1
0.806740.80682
Jurs Fnsa 2
-1.55281-1.55297
Jurs Fnsa 3
-0.11324-0.11328
Jurs Fpsa 1
0.193170.19325
Jurs Fpsa 2
0.094650.09469
Jurs Fpsa 3
0.01039
Jurs Pnsa 1
467.819468.06
Jurs Pnsa 2
-900.452-900.917
Jurs Pnsa 3
-65.6864-65.6934
Jurs Ppsa 1
112.068
Jurs Ppsa 3
6.02754
Jurs Wnsa 1
271.282271.535
Jurs Wnsa 2
-522.16-522.647
Jurs Wnsa 3
-38.0907-38.1106
Jurs Wpsa 1
64.986965.0139
Jurs Wpsa 3
3.495293.49675
Num Pi Bonds
0
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
1.059
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
4.15
Admet Ext Ppb
1.76823
Drug Likeness
0.599
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
4
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
20
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
5.464325.46463
Shadow Xyfrac
0.556040.55648
Shadow Xzfrac
0.8425
Shadow Yzfrac
0.795450.79671
Strain Energy
30.7930.82
Es Count Ss Ch2
2
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
324.136
Molecular Sasa
562.858
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.475120.4764
Shadow Ylength
8.68298.68368
Shadow Zlength
3.400693.40073
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C=C/C(=O)CCC2=CC=C(C=C2)O)O
Molecular Savol
498.136
Molecule Weight
324.4
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.10614
Admet Solubility
-3.748
Canonical Smiles
COC1=C(C=CC(=C1)C=CC=CC(=O)CCC2=CC=C(C=C2)O)O
Herb Alias Names
811471-20-2TsaokoaryloneCHEMBL475821BDBM246501AKOS040763408(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one(4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one (21)
Minimized Energy
-3.18
Molecular Weight
324.140
Molecular Volume
256.22
Molecular Weight
324.37324.4
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.461
Admet Ext Hepatotoxic
-9.84557
Admet Unknown Alog P98
0
Molecular Surface Area
344.06
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
0.214
Admet Ext Ppb Applicability#Md
11.0451
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8266
Admet Ext Ppb Applicability#Mdpvalue
0.463265
Molecular Fractional Polar Surface Area
0.194
Admet Ext Hepatotoxic Applicability#Md
11.3235
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002107
Quantitative Estimate Of Drug Likeness（Qed）
0.599