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Herb: 5Ingredient: 1Target: 8Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36829
- Core Entity Id
- 44133
- Source Entity Count
- 1
- Preferred Name
- Wyerone
- Name En
- Pubchem Id
- 643733
- Smiles Canonical
- CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)OC
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- NQZCQIDFBYCBAU-JHGYFVHDSA-N
- Inchi
- InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+
- Isomeric Smiles
- CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC
- Cas Id
- 20079-30-5
- Ob Score
- 79.2370
- Mol Logp
- 2.6181
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2740
- Polar Surface Area
- 56.5100
- Molecular Volume
- 213.3400
- Alogp
- 3.7260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wyerone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wyerone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wyerone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wyerone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wyerone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-3-[5-[(Z)-1-oxohept-4-en-2-ynyl]-2-furyl]prop-2-enoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Furanacrylic acid, 5-(4-hepten-2-ynoyl)-, methyl ester, (E,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furanacrylic acid, 5-(4-hepten-2-ynoyl)-, methyl ester, (E,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(5-(1-oxo-4-hepten-2-ynyl)-2-furanyl)-, methyl ester, (E,Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(5-(1-oxo-4-hepten-2-ynyl)-2-furanyl)-, methyl ester, (E,Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-propenoic acid, 3-[5-[(4Z)-1-oxo-4-hepten-2-ynyl]-2-furanyl]-, methyl ester, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
20079-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20079-30-5
Role
alias
Source
TCMBank
Preferred
No
Name
20079-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
C08465
Role
alias
Source
TCMBank
Preferred
No
Name
C08465
Role
alias
Source
HERB_v2
Preferred
No
Name
C08465
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9
Role
alias
Source
TCMBank
Preferred
No
Name
J61878UBBT
Role
alias
Source
itcmdb_public
Preferred
No
Name
J61878UBBT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J61878UBBT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-J61878UBBT
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
wyerone
Role
alias
Source
TCMBank
Preferred
No
Name
蚕豆;波伦鳞花软珊瑚;兵豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAN DOU;BO LUN LIN HUA RUAN SHAN HU;BING DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadbean;Softcoral Lemnalia bournei;Common LentiI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-[5-[(Z)-1-oxohept-4-en-2-ynyl]-2-furyl]prop-2-enoic acid methyl ester(E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]acrylic acid methyl ester2-Furanacrylic acid, 5-(4-hepten-2-ynoyl)-, methyl ester, (E,Z)-2-Propenoic acid, 3-(5-(1-oxo-4-hepten-2-ynyl)-2-furanyl)-, methyl ester, (E,Z)-2-propenoic acid, 3-[5-[(4Z)-1-oxo-4-hepten-2-ynyl]-2-furanyl]-, methyl ester, (2E)-20079-30-53-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl esterC08465InChI=1/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9J61878UBBTUNII-J61878UBBTmethyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylatemethyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]-2-furyl]prop-2-enoatemethyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate蚕豆;波伦鳞花软珊瑚;兵豆CAN DOU;BO LUN LIN HUA RUAN SHAN HU;BING DOUBroadbean;Softcoral Lemnalia bournei;Common LentiI
Cross References
Trusted external identifiers retained for this final record.
Cas
20079-30-5
Herb
HBIN048414
Npass
NPC37407
Tcmid
22725
Tcmsp
MOL008993
Sym Map
SMIT10191
Pub Chem
643733
Tcmbank
TCMBANKIN021666TCMBANKIN057589
Etcm Ingredient
Wyerone
Itcmdb Generated
ITX-INGREDIENT-232CF132F0A3ITX-INGREDIENT-5747983E1D3E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.60301
Jy
2.73779
Bic
0.77004
Cic
0.56604
Phi
6.06702
Sic
0.86674
Log D
3.726
Sc 0
19
Sc 1
19
Sc 2
23
Type
Other ingredients
Alog P
3.726
Chi 0
14.0876
Chi 1
9.16823
Chi 2
7.35654
In Ch I
InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+
Mol Wt
258.273
Pmi X
87.9404
Cas Id
20079-30-5
Energy
59.95
Sc 3 C
4
Sc 3 P
26
Smiles
CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)OC
Zagreb
84
Chi 3 C
0.89516
Chi 3 P
5.66418
Chi V 0
10.8042
Chi V 1
5.73759
Chi V 2
3.46758
Kappa 1
17.0526
Kappa 2
9.83364
Kappa 3
6.81656
Mol Log P
2.618100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.136
Chi 3 Ch
0
Dipole X
5.003
Dipole Y
0.59257
Dipole Z
-0.00038
Iac Mean
1.41086
In Ch Ikey
NQZCQIDFBYCBAU-JHGYFVHDSA-N
Is Chiral
0
Ob Score
79.23779.2373679.23736047
Suppress
0
Tcm Name
蚕豆;波伦鳞花软珊瑚;兵豆
Admet Bbb
0.11
Chi V 3 C
0.22611
Chi V 3 P
2.05802
Es Sum D O
22.479
Es Sum T N
0
E Adj Equ
198.669
E Adj Mag
254.084
Hba Count
4
Hbd Count
0
Iac Total
46.5587
Jurs Rasa
0.73249
Jurs Rncg
0.20913
Jurs Rncs
4.97448
Jurs Rpcg
0.34607
Jurs Rpcs
3.42704
Jurs Rpsa
0.2675
Jurs Sasa
536.143
Jurs Tasa
392.722
Jurs Tpsa
143.421
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
84.4977
Shadow Xz
57.7855
Shadow Yz
21.5302
Shadow Nu
5.886
Tcm Name2
CAN DOU;BO LUN LIN HUA RUAN SHAN HU;BING DOU
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8988.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.03797
Es Sum Aa N
0
Es Sum Aa O
5.226
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.437
Es Sum T Ch
0
Es Sum Ts C
5.058
Kappa 1 Am
14.6802
Kappa 2 Am
7.85232
Kappa 3 Am
5.19368
Num Hdonors
0
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
3.09
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.529
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.112
Es Sum Dss C
-0.896
Es Sum S Ch3
3.259
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.955
Jurs Dpsa 3
57.7912
Jurs Fnsa 1
0.76574
Jurs Fnsa 2
-1.15686
Jurs Fnsa 3
-0.08901
Jurs Fpsa 1
0.23425
Jurs Fpsa 2
0.19299
Jurs Fpsa 3
0.01878
Jurs Pnsa 1
410.549
Jurs Pnsa 2
-620.24
Jurs Pnsa 3
-47.7177
Jurs Ppsa 1
125.594
Jurs Ppsa 3
10.0735
Jurs Wnsa 1
220.113
Jurs Wnsa 2
-332.537
Jurs Wnsa 3
-25.5835
Jurs Wpsa 1
67.3361
Jurs Wpsa 3
5.40083
Num Pi Bonds
0
Tcm Name En
Broadbean;Softcoral Lemnalia bournei;Common LentiI
Admet Psa 2 D
56.085
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
2
Es Sum Ss Ch2
0.867
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
0
Admet Alog P98
3.726
Admet Ext Ppb
0.666781
Drug Likeness
0.274
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
2
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
14
Num Ring Bonds
5
Organic Count
19
Rad Of Gyration
3.85195
Shadow Xyfrac
0.53341
Shadow Xzfrac
0.84818
Shadow Yzfrac
0.8
Strain Energy
40.91
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
258.089
Molecular Sasa
482.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.0251
Shadow Ylength
7.91051
Shadow Zlength
3.40215
Admet Bbb Level
1
Isomeric Smiles
CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C/C(=O)OC
Molecular Savol
427.822
Molecule Weight
258.29
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.08761
Admet Solubility
-3.946
Canonical Smiles
CCC=CC#CC(=O)C1=CC=C(O1)C=CC(=O)OC
Herb Alias Names
20079-30-5UNII-J61878UBBTJ61878UBBTmethyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoateC084652-Furanacrylic acid, 5-(4-hepten-2-ynoyl)-, methyl ester, (E,Z)-2-Propenoic acid, 3-(5-(1-oxo-4-hepten-2-ynyl)-2-furanyl)-, methyl ester, (E,Z)-3-(5-hept-4-en-2-ynoyl-furan-2-yl)-acrylic acid methyl estermethyl (2E)-3-{5-[(4Z)-hept-4-en-2-ynoyl]-2-furyl}acrylate
Minimized Energy
19.04
Molecular Weight
258.090
Molecular Volume
213.34
Molecular Weight
258.27
Num Macro Chains
0
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
93.0992
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.159
Admet Ext Hepatotoxic
-5.75421
Admet Unknown Alog P98
0
Molecular Surface Area
288.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
56.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
10.961
Fda Maximum Daily Dose (Fdamdd)
0.556
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8922
Admet Ext Ppb Applicability#Mdpvalue
0.507154
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
11.474
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000393
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001233
Quantitative Estimate Of Drug Likeness（Qed）
0.274