ITCMDBv1
IngredientID 37151

(z,e)-2-(3,5-dihydroxyphenyl)ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid

C17H14O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37151
Core Entity Id
44497
Source Entity Count
1
Preferred Name
(z,e)-2-(3,5-dihydroxyphenyl)ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Name En
Pubchem Id
9796879
Smiles Canonical
O=C(/C=C/c1ccc(O)c(O)c1)O/C=C\c1cc(O)cc(O)c1
Molecular Formula
C17H14O6
Molecular Weight
314.2930
Inchikey
FOWPKLFOIDTRMY-WCOVXTEMSA-N
Inchi
InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5+
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O/C=C/C2=CC(=CC(=C2)O)O)O)O
Cas Id
Ob Score
Mol Logp
2.7363
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.2990
Polar Surface Area
107.2200
Molecular Volume
228.0900
Alogp
2.7030

Names

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

Name
(Z,E)-2-(3,5-Dihydroxyphenyl) ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z,E)-2-(3,5-Dihydroxyphenyl) ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z,e)-2-(3,5-dihydroxyphenyl)ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z,e)-2-(3,5-dihydroxyphenyl)ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN ZI SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acute Common PeriIIa
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(Z,E)-2-(3,5-Dihydroxyphenyl) ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid紫苏JIAN ZI SUAcute Common PeriIIa

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048853
Npass
NPC145528
Tcmid
25879
Pub Chem
9796879
Tcmbank
TCMBANKIN003277
Etcm Ingredient
(Z,E)-2-(3,5-Dihydroxyphenyl) ethenyl ester of 3-(3,4-dihydroxyphenyl)-2-propenoic acid
Itcmdb Generated
ITX-INGREDIENT-1AA5FFC86570ITX-INGREDIENT-BBEFDD071A25

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.27334
Jx
1.87982
Jy
1.97018
Bic
0.6489
Cic
1.25021
Phi
5.53051
Sic
0.72362
Log D
2.428
Sc 0
23
Sc 1
24
Sc 2
32
Alog P
2.703
Chi 0
16.8196
Chi 1
10.9356
Chi 2
10.0305
In Ch I
InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5+
Mol Wt
314.293
Pmi X
130.081
Energy
28.81
Sc 3 C
7
Sc 3 P
36
Smiles
c1(O[H])c([H])c(\C([H])=C([H])/OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])c([H])c(O[H])c1[H]
Zagreb
112
Chi 3 C
1.74567
Chi 3 P
7.35992
Chi V 0
11.8789
Chi V 1
6.54115
Chi V 2
4.60386
Kappa 1
19.3264
Kappa 2
9.4746
Kappa 3
6.79012
Mol Log P
2.736300000000002
Sc 3 Ch
0
Alog P Mr
84.141
Chi 3 Ch
0
Dipole X
-1.23491
Dipole Y
-3.98271
Dipole Z
0.00072
Iac Mean
1.47162
In Ch Ikey
FOWPKLFOIDTRMY-WCOVXTEMSA-N
Is Chiral
0
Tcm Name
紫苏
Chi V 3 C
0.51873
Chi V 3 P
2.78088
Es Sum D O
11.521
Es Sum T N
0
E Adj Equ
289.877
E Adj Mag
384
Hba Count
2
Hbd Count
4
Iac Total
54.4502
Jurs Rasa
0.52476
Jurs Rncg
0.15987
Jurs Rncs
8.2566
Jurs Rpcg
0.41203
Jurs Rpcs
3.88112
Jurs Rpsa
0.47523
Jurs Sasa
532.516
Jurs Tasa
279.446
Jurs Tpsa
253.07
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
91.193
Shadow Xz
50.4374
Shadow Yz
24.0303
Shadow Nu
5.22348
Tcm Name2
JIAN ZI SU
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2443.mol2
Reference
1006
Chi V 3 Ch
0
Dipole Mag
4.16976
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
37.106
Es Sum Ss O
4.819
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7553
Kappa 2 Am
7.59175
Kappa 3 Am
5.25949
Num Hdonors
4
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
8.069
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.221
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.081
Es Sum Dss C
-0.655
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-374.075
Jurs Dpsa 3
96.1167
Jurs Fnsa 1
0.85123
Jurs Fnsa 2
-1.92107
Jurs Fnsa 3
-0.16799
Jurs Fpsa 1
0.14876
Jurs Fpsa 2
0.10465
Jurs Fpsa 3
0.0125
Jurs Pnsa 1
453.295
Jurs Pnsa 2
-1023
Jurs Pnsa 3
-89.4562
Jurs Ppsa 1
79.2206
Jurs Ppsa 3
6.66046
Jurs Wnsa 1
241.387
Jurs Wnsa 2
-544.763
Jurs Wnsa 3
-47.6368
Jurs Wpsa 1
42.1862
Jurs Wpsa 3
3.5468
Num Pi Bonds
0
Tcm Name En
Acute Common PeriIIa
Admet Psa 2 D
109.492
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
4
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
6
Num H Donors
4
Admet Alog P98
2.703
Admet Ext Ppb
-3.0643
Drug Likeness
0.299
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
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
4.39161
Shadow Xyfrac
0.57403
Shadow Xzfrac
0.8352
Shadow Yzfrac
0.79012
Strain Energy
30.39
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
314.079
Molecular Sasa
513.073
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7607
Shadow Ylength
8.94469
Shadow Zlength
3.40016
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C(=O)O/C=C/C2=CC(=CC(=C2)O)O)O)O
Molecular Savol
459.465
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39862
Admet Solubility
-2.642
Canonical Smiles
C1=CC(=C(C=C1C=CC(=O)OC=CC2=CC(=CC(=C2)O)O)O)O
Minimized Energy
-1.58
Molecular Weight
314.080
Molecular Volume
228.09
Molecular Weight
314.289
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.507
Admet Ext Hepatotoxic
-3.45905
Admet Unknown Alog P98
0
Molecular Surface Area
307.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.373
Admet Ext Ppb Applicability#Md
12.2471
Fda Maximum Daily Dose (Fdamdd)
0.778
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.61488
Admet Ext Ppb Applicability#Mdpvalue
0.052649
Molecular Fractional Polar Surface Area
0.348
Admet Ext Hepatotoxic Applicability#Md
8.51796
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.541094
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.69664
Quantitative Estimate Of Drug Likeness（Qed）
0.299