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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36830
- Core Entity Id
- 44134
- Source Entity Count
- 1
- Preferred Name
- Wyerone acid
- Name En
- Pubchem Id
- 5281156
- Smiles Canonical
- CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)O
- Molecular Formula
- C14H12O4
- Molecular Weight
- 244.2460
- Inchikey
- ZLZFXXJOALTVDA-JWAQTBJPSA-N
- Inchi
- InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+
- Isomeric Smiles
- CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5297
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3820
- Polar Surface Area
- 67.5000
- Molecular Volume
- 195.5000
- Alogp
- 3.5000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wyerone acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wyerone acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wyerone acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
wyerone acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(5-((4Z)-1-oxo-4-hepten-2-ynyl)-2-furanyl)-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(5-((4Z)-1-oxo-4-hepten-2-ynyl)-2-furanyl)-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54954-14-2
Role
alias
Source
HERB_v2
Preferred
No
Name
54954-14-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5ACW5SO3T4
Role
alias
Source
HERB_v2
Preferred
No
Name
5ACW5SO3T4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY4N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY4N
Role
alias
Source
HERB_v2
Preferred
No
Name
C08466
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08466
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415075
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415075
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5ACW5SO3T4
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5ACW5SO3T4
Role
alias
Source
HERB_v2
Preferred
No
Name
蚕豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acid(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid2-Propenoic acid, 3-(5-((4Z)-1-oxo-4-hepten-2-ynyl)-2-furanyl)-, (2E)-54954-14-25ACW5SO3T4AC1NQY4NC08466DTXSID60415075UNII-5ACW5SO3T4蚕豆CAN DOUBroadbean
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048415
Npass
NPC304272
Tcmid
22726
Pub Chem
5281156
Tcmbank
TCMBANKIN004482TCMBANKIN054874
Etcm Ingredient
Wyerone acid
Itcmdb Generated
ITX-INGREDIENT-EF285B8E241DITX-INGREDIENT-4F23488ECC63
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
2.63271
Jy
2.7558
Bic
0.7791
Cic
0.48638
Phi
5.35605
Sic
0.88335
Log D
2.055
Sc 0
18
Sc 1
18
Sc 2
22
Alog P
3.5
Chi 0
13.3805
Chi 1
8.63022
Chi 2
7.23697
In Ch I
InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+
Mol Wt
244.246
Pmi X
83.2452
Energy
55.84
Sc 3 C
4
Sc 3 P
24
Smiles
CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)O
Zagreb
80
Chi 3 C
1.01474
Chi 3 P
5.05181
Chi V 0
9.84316
Chi V 1
5.34883
Chi V 2
3.28266
Kappa 1
16.0556
Kappa 2
8.99173
Kappa 3
6.66666
Mol Log P
2.5297
Sc 3 Ch
0
Alog P Mr
69.366
Chi 3 Ch
0
Dipole X
3.40349
Dipole Y
-1.02308
Dipole Z
0.0001
Iac Mean
1.42947
In Ch Ikey
ZLZFXXJOALTVDA-JWAQTBJPSA-N
Is Chiral
0
Tcm Name
蚕豆
Admet Bbb
-0.148
Chi V 3 C
0.2307
Chi V 3 P
1.86333
Es Sum D O
21.808
Es Sum T N
0
E Adj Equ
185.697
E Adj Mag
240.215
Hba Count
3
Hbd Count
0
Iac Total
42.8842
Jurs Rasa
0.63998
Jurs Rncg
0.21553
Jurs Rncs
11.5468
Jurs Rpcg
0.36451
Jurs Rpcs
3.9618
Jurs Rpsa
0.36001
Jurs Sasa
507.598
Jurs Tasa
324.853
Jurs Tpsa
182.745
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
79.0093
Shadow Xz
53.4164
Shadow Yz
21.3052
Shadow Nu
5.4865
Tcm Name2
CAN DOU
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/8989.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.55393
Es Sum Aa N
0
Es Sum Aa O
5.126
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.432
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
4.993
Kappa 1 Am
13.684
Kappa 2 Am
7.04536
Kappa 3 Am
5.00843
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.97
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.392
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.64
Es Sum Dss C
-1.519
Es Sum S Ch3
1.965
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-389.25
Jurs Dpsa 3
67.2893
Jurs Fnsa 1
0.88342
Jurs Fnsa 2
-1.34578
Jurs Fnsa 3
-0.11829
Jurs Fpsa 1
0.11657
Jurs Fpsa 2
0.09043
Jurs Fpsa 3
0.01427
Jurs Pnsa 1
448.424
Jurs Pnsa 2
-683.114
Jurs Pnsa 3
-60.0424
Jurs Ppsa 1
59.1739
Jurs Ppsa 3
7.24692
Jurs Wnsa 1
227.619
Jurs Wnsa 2
-346.748
Jurs Wnsa 3
-30.4774
Jurs Wpsa 1
30.0366
Jurs Wpsa 3
3.67852
Num Pi Bonds
0
Tcm Name En
Broadbean
Admet Psa 2 D
67.971
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
2
Es Sum Ss Ch2
0.854
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
1
Admet Alog P98
3.5
Admet Ext Ppb
-0.342875
Drug Likeness
0.382
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
5
Organic Count
18
Rad Of Gyration
3.72418
Shadow Xyfrac
0.5351
Shadow Xzfrac
0.8416
Shadow Yzfrac
0.79166
Strain Energy
22.41
Es Count Ss Ch2
1
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
244.074
Molecular Sasa
456.044
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.6608
Shadow Ylength
7.91239
Shadow Zlength
3.40121
Admet Bbb Level
2
Isomeric Smiles
CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)O
Molecular Savol
406.136
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.27472
Admet Solubility
-3.454
Canonical Smiles
CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)O
Herb Alias Names
54954-14-25ACW5SO3T4UNII-5ACW5SO3T4(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acidDTXSID604150752-Propenoic acid, 3-(5-((4Z)-1-oxo-4-hepten-2-ynyl)-2-furanyl)-, (2E)-C08466(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoic acidAC1NQY4N
Minimized Energy
33.43
Molecular Weight
244.070
Molecular Volume
195.5
Molecular Weight
244.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Molecular Formula
C14H12O4
Num Rotatable Bonds
4
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
122.57
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.874
Admet Ext Hepatotoxic
-5.36182
Admet Unknown Alog P98
0
Molecular Surface Area
264.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
67.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
10.035
Fda Maximum Daily Dose (Fdamdd)
0.430
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9265
Admet Ext Ppb Applicability#Mdpvalue
0.896227
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
9.88326
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.025352
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.114961
Quantitative Estimate Of Drug Likeness（Qed）
0.382