ITCMDBv1
IngredientID 13382

Phenethyl caffeate

C17H16O4

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13382
Core Entity Id
18043
Source Entity Count
1
Preferred Name
Phenethyl caffeate
Name En
Pubchem Id
5281787
Smiles Canonical
C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O
Molecular Formula
C17H16O4
Molecular Weight
284.3110
Inchikey
SWUARLUWKZWEBQ-VQHVLOKHSA-N
Inchi
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Isomeric Smiles
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
Cas Id
Ob Score
Mol Logp
2.8969
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.5030
Polar Surface Area
66.7600
Molecular Volume
219.5100
Alogp
3.5730

Names

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

Name
Caffeic Acid Phenethyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phenethyl Caffeate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caffeic Acid Phenethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caffeic acid phenethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeic acid phenethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeic acid phenethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenethyl Caffeate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenethyl caffeate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenethyl caffeate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenethyl caffeate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phenethyl caffeate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山东引种杨树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
木天蓼;玫瑰花;高山花椒;微小万寿菊;皱叶欧芹;荜苃;灰白独活;高当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO;Citrus sp,Pinus sp;MEI GUI HUA;GAO SHAN HUA JIAO;CHAN YANG;WEI XIAO WAN SHOU JU;ZHOU YE OU QIN;BI BA;HUI BAI DU HUO;GAO DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Populus spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia;Rugose Rose Flower ;American Aspen;Southern Marigold ;CurIy Garden ParsIey;Canescent Cowparsnip*;High Ligusticum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
(Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
100981-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
100981-80-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
104594-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
104594-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
115610-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
115610-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
132336-00-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
132336-00-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O7G1P
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O7G1P
Role
alias
Source
TCMBank
Preferred
No
Name
CAPE
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAPE
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1397711
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1397711
Role
alias
Source
TCMBank
Preferred
No
Name
Caffeic acid phenethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caffeic acid phenethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Capeee
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capeee
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-C-8221
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-C-8221
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-009-018-747
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-009-018-747
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015274-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015274-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
PHENETHYL CAFFEATE (CAPE)
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENETHYL CAFFEATE (CAPE)
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl caffeate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylethyl caffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC7996909
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC7996909
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
phenethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
phenethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
phenethyl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Caffeic Acid Phenethyl Ester山东引种杨树木天蓼;玫瑰花;高山花椒;微小万寿菊;皱叶欧芹;荜苃;灰白独活;高当归MU TIAN LIAO;Citrus sp,Pinus sp;MEI GUI HUA;GAO SHAN HUA JIAO;CHAN YANG;WEI XIAO WAN SHOU JU;ZHOU YE OU QIN;BI BA;HUI BAI DU HUO;GAO DANG GUIPopulus sppSilvervine Actinidia;Rugose Rose Flower ;American Aspen;Southern Marigold ;CurIy Garden ParsIey;Canescent Cowparsnip*;High Ligusticum*(Z)-3-(3,4-Dihydroxyphenyl)propenoic acid 2-phenylethyl ester100981-80-4104594-70-9115610-29-2132336-00-6AC1O7G1PCAPECHEMBL1397711CapeeeLopac-C-8221MolPort-009-018-747NCGC00015274-01PHENETHYL CAFFEATE (CAPE)Phenylethyl caffeateZINC7996909phenethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoatephenethyl 3-(3,4-dihydroxyphenyl)acrylate

Cross References

Trusted external identifiers retained for this final record.

Hit
C1204
Herb
HBIN019304HBIN039464
Npass
NPC141791NPC263386
Tcmid
28903177933210
Sym Map
SMIT19419SMIT22768
Tcm Id
11906
Pub Chem
52817876603789
Tcmbank
TCMBANKIN042137TCMBANKIN056926TCMBANKIN058352
Etcm Ingredient
Phenethyl caffeate
Itcmdb Generated
ITX-INGREDIENT-102A5203D571ITX-INGREDIENT-6AF15B8C9C9EITX-INGREDIENT-978CE92A2301ITX-INGREDIENT-ED0B956A35C2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.40398
Jx
1.75607
Jy
1.82656
Bic
0.69371
Cic
0.98832
Phi
5.39886
Sic
0.77498
Log D
3.567
Sc 0
21
Sc 1
22
Sc 2
28
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
3.573
Chi 0
15.0791
Chi 1
10.1479
Chi 2
8.7511
In Ch I
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
Mol Wt
284.311
Pmi X
45.6135
Energy
27.75
Sc 3 C
5
Sc 3 P
32
Smiles
C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)Oc1(O[H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1O[H]
Zagreb
100
Chi 3 C
1.16832
Chi 3 P
6.80853
Chi V 0
11.3986
Chi V 1
6.55709
Chi V 2
4.48458
Kappa 1
17.3554
Kappa 2
9.20918
Kappa 3
6.32812
Mol Log P
2.896900000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
80.659
Chi 3 Ch
0
Dipole X
0.3426
Dipole Y
0.50058
Dipole Z
0.0008
Iac Mean
1.38548
In Ch Ikey
SWUARLUWKZWEBQ-VQHVLOKHSA-N
Is Chiral
0
Suppress
0
Tcm Name
山东引种杨树木天蓼;玫瑰花;高山花椒;微小万寿菊;皱叶欧芹;荜苃;灰白独活;高当归
Admet Bbb
-0.123
Chi V 3 C
0.39128
Chi V 3 P
2.88921
Es Sum D O
11.537
Es Sum T N
0
E Adj Equ
250.17
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
51.2629
Jurs Rasa
0.69014
Jurs Rncg
0.19703
Jurs Rncs
9.45787
Jurs Rpcg
0.50927
Jurs Rpcs
4.67412
Jurs Rpsa
0.30985
Jurs Sasa
513.046
Jurs Tasa
354.077
Jurs Tpsa
158.968
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
84.9048
Shadow Xz
52.5593
Shadow Yz
16.8045
Shadow Nu
5.39427
Tcm Name2
MU TIAN LIAO;Citrus sp,Pinus sp;MEI GUI HUA;GAO SHAN HUA JIAO;CHAN YANG;WEI XIAO WAN SHOU JU;ZHOU YE OU QIN;BI BA;HUI BAI DU HUO;GAO DANG GUIPopulus spp
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6768.mol2/TCM_database/2007_3d_all/02890.mol2
Reference
658658, 4415
Chi V 3 Ch
0
Dipole Mag
0.6066
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
18.512
Es Sum Ss O
5.084
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1252
Kappa 2 Am
7.49585
Kappa 3 Am
4.96336
Num Hdonors
2
Num Chains
4
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
14.07
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.287
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.806
Es Sum Dss C
-0.446
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
-397.596
Jurs Dpsa 3
68.5961
Jurs Fnsa 1
0.88748
Jurs Fnsa 2
-1.61343
Jurs Fnsa 3
-0.12357
Jurs Fpsa 1
0.11251
Jurs Fpsa 2
0.06303
Jurs Fpsa 3
0.01013
Jurs Pnsa 1
455.321
Jurs Pnsa 2
-827.758
Jurs Pnsa 3
-63.3958
Jurs Ppsa 1
57.7248
Jurs Ppsa 3
5.20032
Jurs Wnsa 1
233.6
Jurs Wnsa 2
-424.678
Jurs Wnsa 3
-32.525
Jurs Wpsa 1
29.6154
Jurs Wpsa 3
2.668
Num Pi Bonds
0
Tcm Name En
Silvervine Actinidia;Rugose Rose Flower ;American Aspen;Southern Marigold ;CurIy Garden ParsIey;Canescent Cowparsnip*;High Ligusticum*
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
0.98
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
3.573
Admet Ext Ppb
2.76606
Drug Likeness
0.503
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
4.60817
Shadow Xyfrac
0.71903
Shadow Xzfrac
0.84239
Shadow Yzfrac
0.76767
Strain Energy
30.25
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
284.105
Molecular Sasa
500.263
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3457
Shadow Ylength
6.43644
Shadow Zlength
3.40095
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
Molecular Savol
443.486
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72952
Admet Solubility
-3.324
Canonical Smiles
C1=CC=C(C=C1)CCOC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
Phenethyl caffeate104594-70-9CAPE115610-29-2phenethyl 3-(3,4-dihydroxyphenyl)acrylateCapeeePhenylethyl caffeate100981-80-4PHENETHYL CAFFEATE (CAPE)
Minimized Energy
-2.5
Molecular Weight
284.100
Molecular Volume
219.51
Molecular Weight
284.307284.31 g/mol
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Rotatable Bonds
5
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
6
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.199
Admet Ext Hepatotoxic
-10.6089
Admet Unknown Alog P98
0
Molecular Surface Area
291.36
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
0.24
Admet Ext Ppb Applicability#Md
12.5909
Fda Maximum Daily Dose (Fdamdd)
0.428
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0089
Admet Ext Ppb Applicability#Mdpvalue
0.02059
Molecular Fractional Polar Surface Area
0.229
Admet Ext Hepatotoxic Applicability#Md
10.7937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021772
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011697
Quantitative Estimate Of Drug Likeness（Qed）
0.503