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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18750
- Core Entity Id
- 24019
- Source Entity Count
- 1
- Preferred Name
- Vto
- Name En
- VTO
- Pubchem Id
- 3032313
- Smiles Canonical
- CCOC(=O)C=CC1=CC=C(C=C1)OC
- Molecular Formula
- C5H7NOS
- Molecular Weight
- 129.1840
- Inchikey
- UZQVYLOFLQICCT-SCSAIBSYSA-N
- Inchi
- InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
- Isomeric Smiles
- C=C[C@@H]1CNC(=S)O1
- Cas Id
- Ob Score
- 23.3572
- Mol Logp
- 0.4457
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4100
- Polar Surface Area
- 35.5300
- Molecular Volume
- 171.4900
- Alogp
- 2.4850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epigoitrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vto
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-methoxycinnamic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxycinnamic acid ethyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epigoitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epigoitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl-P-Methoxycinnamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl-p-methoxycinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl-p-methoxycinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl-p-methoxycinnamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl-p-methoxycinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
VTO
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vto
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vto
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vto
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山奈; 土良姜;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN NAI; SHAN NAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GaIanga ResurrectionI iIy ; Spiked Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R)-5-Ethenyl-2-oxazolidinethione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-5-Ethenyl-2-oxazolidinethione
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Goitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Goitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-5-vinyloxazolidine-2-thione
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-5-vinyloxazolidine-2-thione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1072-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1072-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxazolidinethione, 5-vinyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxazolidinethione, 5-vinyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C5H7NOS
Role
alias
Source
HERB_v2
Preferred
No
Name
C5H7NOS
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Goitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Goitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigoitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigoitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl-p-methoxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl-p-methoxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Goitrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goitrine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Epigoitrin4-methoxycinnamic acid ethyl esterEthyl-P-Methoxycinnamate山奈; 土良姜;SHAN NAI; SHAN NAIGaIanga ResurrectionI iIy ; Spiked Gingerlily(R)-5-Ethenyl-2-oxazolidinethione(R)-Goitrin(r)-5-vinyloxazolidine-2-thione1072-93-12-Oxazolidinethione, 5-vinyl-, (R)-C5H7NOSD-GoitrinGoitrine
Cross References
Trusted external identifiers retained for this final record.
Cas
1072-93-1500-12-9
Herb
HBIN010633HBIN025973HBIN048172
Npass
NPC168129
Tcmid
7473
Tcmsp
MOL001811
Sym Map
SMIT04166SMIT15341SMIT23801
Tcm Id
1616620002200032258544784595
Pub Chem
3032313
Tcmbank
TCMBANKIN051280TCMBANKIN061251
Etcm Ingredient
4-methoxycinnamic acid ethyl esterEpigoitrinEthyl-p-methoxycinnamateVTO
Itcmdb Generated
ITX-INGREDIENT-3689E048F593ITX-INGREDIENT-372C395B11B8ITX-INGREDIENT-39857E96E925ITX-INGREDIENT-64FED9CC3571ITX-INGREDIENT-87BC0CF5516FITX-INGREDIENT-94A614321984ITX-INGREDIENT-B6717D2ACC00
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10689
Jx
2.51176
Jy
2.6306
Bic
0.71886
Cic
0.79999
Phi
4.73662
Sic
0.79523
Log D
2.485
Sc 0
15
Sc 1
15
Sc 2
18
Type
Blood ingredientsOther ingredients
Alog P
2.485
Chi 0
11.096
Chi 1
7.25755
Chi 2
5.76619
In Ch I
InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
Mol Wt
129.184
Pmi X
24.5253
Energy
14.47
Sc 3 C
3
Sc 3 P
20
Smiles
CCOC(=O)C=CC1=CC=C(C=C1)OCc1([H])c([H])c(OC([H])([H])[H])c([H])c([H])c1\C([H])=C([H])\C(=O)OC([H])([H])C([H])([H])[H]
Zagreb
66
Chi 3 C
0.69692
Chi 3 P
4.39286
Chi V 0
8.89595
Chi V 1
4.74845
Chi V 2
2.85854
Kappa 1
13.0667
Kappa 2
7.30246
Kappa 3
5.03999
Mol Log P
0.4456999999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
59.115
Chi 3 Ch
0
Dipole X
2.11749
Dipole Y
2.9117
Dipole Z
6e-05
Iac Mean
1.37255
In Ch Ikey
UZQVYLOFLQICCT-SCSAIBSYSA-N
Is Chiral
0
Ob Score
23.3571583.2283.22828598
Suppress
0
Tcm Name
山奈; 土良姜;
Admet Bbb
0.058
Chi V 3 C
0.21237
Chi V 3 P
1.81426
Es Sum D O
11.005
Es Sum T N
0
E Adj Equ
142.72
E Adj Mag
186.117
Hba Count
3
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.79525
Jurs Rncg
0.2897
Jurs Rncs
6.45653
Jurs Rpcg
0.61084
Jurs Rpcs
5.45878
Jurs Rpsa
0.20474
Jurs Sasa
407.88
Jurs Tasa
324.37
Jurs Tpsa
83.5102
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
63.3023
Shadow Xz
43.8888
Shadow Yz
16.0878
Shadow Nu
4.55531
Tcm Name2
SHAN NAI; SHAN NAI
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2953.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
3.60025
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
0
Es Sum Ss O
9.775
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6238
Kappa 2 Am
6.1124
Kappa 3 Am
4.05939
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.415
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.728
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.113
Es Sum Dss C
-0.326
Es Sum S Ch3
3.391
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-152.345
Jurs Dpsa 3
38.4314
Jurs Fnsa 1
0.68675
Jurs Fnsa 2
-0.82814
Jurs Fnsa 3
-0.07586
Jurs Fpsa 1
0.31324
Jurs Fpsa 2
0.14631
Jurs Fpsa 3
0.01836
Jurs Pnsa 1
280.113
Jurs Pnsa 2
-337.779
Jurs Pnsa 3
-30.9415
Jurs Ppsa 1
127.767
Jurs Ppsa 3
7.48986
Jurs Wnsa 1
114.252
Jurs Wnsa 2
-137.773
Jurs Wnsa 3
-12.6204
Jurs Wpsa 1
52.1137
Jurs Wpsa 3
3.05496
Num Pi Bonds
0
Tcm Name En
GaIanga ResurrectionI iIy ; Spiked Gingerlily
Admet Psa 2 D
35.16
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.394
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
3
Num H Donors
0
Admet Alog P98
2.485
Admet Ext Ppb
2.05291
Drug Likeness
0.41
Es Count Aa Ch
4
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
2
Es Count Dss C
1
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.90763
Shadow Xyfrac
0.66873
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.77419
Strain Energy
16.26
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
206.094
Molecular Sasa
413.275
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4891
Shadow Ylength
6.11137
Shadow Zlength
3.40022
Admet Bbb Level
1
Isomeric Smiles
C=C[C@@H]1CNC(=S)O1
Molecular Savol
363.273
Molecule Weight
129.2
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.44939
Admet Solubility
-2.868
Canonical Smiles
C=CC1CNC(=S)O1
Herb Alias Names
Epigoitrin1072-93-1GoitrineD-Goitrin(R)-Goitrin(r)-5-vinyloxazolidine-2-thione2-Oxazolidinethione, 5-vinyl-, (R)-C5H7NOS(R)-5-Ethenyl-2-oxazolidinethione
Minimized Energy
-1.79
Molecular Weight
129.020205.090206.090
Molecular Volume
171.49
Molecular Weight
206.238206.24
Molecule Formula
C12H14O3C5H7NOS
Num Macro Chains
0
Molecular Formula
C12H13O3-C12H14O3C5H7NOS
Molecular Formula
C12H14O3
Molecular Formula
C5H7NOS
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.171
Admet Ext Hepatotoxic
-7.69107
Admet Unknown Alog P98
0
Molecular Surface Area
234.52
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
11.0202
Fda Maximum Daily Dose (Fdamdd)
0.0710.1380.8020.862
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6984
Admet Ext Ppb Applicability#Mdpvalue
0.476221
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
9.54765
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000617
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.214035
Quantitative Estimate Of Drug Likeness（Qed）
0.4100.5600.770