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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34912
- Core Entity Id
- 41992
- Source Entity Count
- 1
- Preferred Name
- Terrestriamide
- Name En
- Pubchem Id
- 5321824
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O
- Molecular Formula
- C18H17NO5
- Molecular Weight
- 327.3360
- Inchikey
- QIPDEXHJCVHMKQ-YCRREMRBSA-N
- Inchi
- InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- 114.0880
- Mol Logp
- 2.1187
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5580
- Polar Surface Area
- 95.8600
- Molecular Volume
- 249.3600
- Alogp
- 2.2610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terrestriamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Terrestriamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terrestriamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terrestriamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
terrestriamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
157536-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
157536-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
C17839
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:138852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3792932
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3792932
Role
alias
Source
HERB_v2
Preferred
No
Name
刺蒺藜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI JI LI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Puncturevine Caltrap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide(e)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enamide157536-49-7C17839CHEBI:138852CHEMBL3792932刺蒺藜CI JI LIPuncturevine Caltrap
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045987
Npass
NPC153644
Tcmid
20988
Tcmsp
MOL008588
Sym Map
SMIT09850
Pub Chem
5321824
Tcmbank
TCMBANKIN003690TCMBANKIN054741
Etcm Ingredient
Terrestriamide
Itcmdb Generated
ITX-INGREDIENT-455222826550ITX-INGREDIENT-F018A50934A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60538
Jx
1.8432
Jy
1.92638
Bic
0.70868
Cic
0.97957
Phi
5.97119
Sic
0.78635
Log D
2.256
Sc 0
24
Sc 1
25
Sc 2
33
Type
Other ingredients
Alog P
2.261
Chi 0
17.5267
Chi 1
11.4904
Chi 2
10.0818
In Ch I
InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+
Mol Wt
327.336
Pmi X
83.6468
Energy
30.69
Sc 3 C
7
Sc 3 P
39
Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O
Zagreb
116
Chi 3 C
1.58621
Chi 3 P
8.04322
Chi V 0
13.0224
Chi V 1
7.14502
Chi V 2
4.95247
Kappa 1
20.3136
Kappa 2
10.2222
Kappa 3
6.68244
Mol Log P
2.1187
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.607
Chi 3 Ch
0
Dipole X
0.12477
Dipole Y
-0.4134
Dipole Z
0.0011
Iac Mean
1.54888
In Ch Ikey
QIPDEXHJCVHMKQ-YCRREMRBSA-N
Is Chiral
0
Ob Score
114.088114.0880087114.088009
Suppress
0
Tcm Name
刺蒺藜
Admet Bbb
-1.005
Chi V 3 C
0.50866
Chi V 3 P
3.24339
Es Sum D O
23.647
Es Sum T N
0
E Adj Equ
304.062
E Adj Mag
398.93
Hba Count
3
Hbd Count
3
Iac Total
63.5045
Jurs Rasa
0.62533
Jurs Rncg
0.15897
Jurs Rncs
8.27839
Jurs Rpcg
0.28394
Jurs Rpcs
2.53746
Jurs Rpsa
0.37466
Jurs Sasa
559.264
Jurs Tasa
349.73
Jurs Tpsa
209.534
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
96.1712
Shadow Xz
56.5655
Shadow Yz
22.7354
Shadow Nu
5.82947
Tcm Name2
CI JI LI
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8252.mol2
Reference
295
Chi V 3 Ch
0
Dipole Mag
0.43181
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
18.676
Es Sum Ss O
4.981
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5522
Kappa 2 Am
8.16469
Kappa 3 Am
5.11984
Num Hdonors
3
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
2
Es Count T N
0
Es Sum Aa Ch
10.471
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.464
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.831
Es Sum Dss C
-0.683
Es Sum S Ch3
1.434
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.487
Es Sum Sss N
0
Jurs Dpsa 1
-264.119
Jurs Dpsa 3
83.5046
Jurs Fnsa 1
0.73613
Jurs Fnsa 2
-1.67125
Jurs Fnsa 3
-0.13207
Jurs Fpsa 1
0.26386
Jurs Fpsa 2
0.21932
Jurs Fpsa 3
0.01724
Jurs Pnsa 1
411.692
Jurs Pnsa 2
-934.666
Jurs Pnsa 3
-73.8605
Jurs Ppsa 1
147.573
Jurs Ppsa 3
9.6441
Jurs Wnsa 1
230.245
Jurs Wnsa 2
-522.725
Jurs Wnsa 3
-41.3075
Jurs Wpsa 1
82.532
Jurs Wpsa 3
5.3936
Num Pi Bonds
0
Tcm Name En
Puncturevine Caltrap
Admet Psa 2 D
97.972
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
-0.147
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
3
Admet Alog P98
2.261
Admet Ext Ppb
-0.860333
Drug Likeness
0.558
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
4.89804
Shadow Xyfrac
0.58357
Shadow Xzfrac
0.83888
Shadow Yzfrac
0.80423
Strain Energy
33.42
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
327.111
Molecular Sasa
542.538
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.8261
Shadow Ylength
8.31213
Shadow Zlength
3.40101
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)C2=CC=C(C=C2)O)O
Molecular Savol
481.842
Molecule Weight
327.36
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.1557
Admet Solubility
-2.57
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)NCC(=O)C2=CC=C(C=C2)O)O
Herb Alias Names
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide(E)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)-2-oxoethyl)prop-2-enamideCHEMBL3792932CHEBI:138852C17839(e)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-prop-2-enamide157536-49-7
Minimized Energy
-2.73
Molecular Weight
327.110
Molecular Volume
249.36
Molecular Weight
327.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO5
Molecular Formula
C18H17NO5
Molecular Formula
C18H17NO5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
162.451
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.995
Admet Ext Hepatotoxic
-5.14448
Admet Unknown Alog P98
0
Molecular Surface Area
336.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
95.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.299
Admet Ext Ppb Applicability#Md
12.921
Fda Maximum Daily Dose (Fdamdd)
0.264
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2776
Admet Ext Ppb Applicability#Mdpvalue
0.007322
Molecular Fractional Polar Surface Area
0.284
Admet Ext Hepatotoxic Applicability#Md
11.1017
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000157
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004462
Quantitative Estimate Of Drug Likeness（Qed）
0.628