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Herb: 3Ingredient: 1Target: 17Links: 27
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15703
- Core Entity Id
- 20621
- Source Entity Count
- 1
- Preferred Name
- Cycclo-(d-seryl-l-tyrosyl)
- Name En
- Pubchem Id
- 5316267
- Smiles Canonical
- O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1CO
- Molecular Formula
- C12H14N2O4
- Molecular Weight
- 250.2540
- Inchikey
- CHYMARRIVIIBNV-ZJUUUORDSA-N
- Inchi
- InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C[C@@H]2C(=O)N[C@H](C(=O)N2)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0898
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5480
- Polar Surface Area
- 98.6600
- Molecular Volume
- 188.6400
- Alogp
- -0.4870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycclo-(D-seryl-L-tyrosyl)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycclo-(D-seryl-L-tyrosyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cycclo-(d-seryl-l-tyrosyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cycclo-(d-seryl-l-tyrosyl)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
穿山甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN SHAN JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pangolin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cycclo-(d-seryl-l-tyrosyl)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿山甲CHUAN SHAN JIAPangolin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022089
Tcmid
26059
Pub Chem
5316267
Tcmbank
TCMBANKIN030210TCMBANKIN058244
Etcm Ingredient
Cycclo-(D-seryl-L-tyrosyl)
Itcmdb Generated
ITX-INGREDIENT-078F1B4C8B37ITX-INGREDIENT-71AD2F6A1449
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12798
Jx
1.9605
Jy
2.06024
Bic
0.68222
Cic
1.04193
Phi
3.59032
Sic
0.75013
Log D
-0.495
Sc 0
18
Sc 1
19
Sc 2
26
Alog P
-0.487
Chi 0
13.121
Chi 1
8.59655
Chi 2
7.71597
In Ch I
InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10+/m1/s1
Mol Wt
250.254
Pmi X
49.8105
Energy
22.13
Sc 3 C
6
Sc 3 P
32
Smiles
C1(=O)N([H])[C@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C(=O)N([H])[C@]1([H])C([H])([H])O[H]C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CO)O
Zagreb
90
Chi 3 C
1.29753
Chi 3 P
6.25443
Chi V 0
9.58923
Chi V 1
5.5942
Chi V 2
4.17549
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.75
Mol Log P
-1.089800000000001
Sc 3 Ch
0
Alog P Mr
62.451
Chi 3 Ch
0
Dipole X
4.22931
Dipole Y
2.13609
Dipole Z
0.0933
Iac Mean
1.67742
In Ch Ikey
CHYMARRIVIIBNV-ZJUUUORDSA-N
Is Chiral
0
Tcm Name
穿山甲
Admet Bbb
-1.916
Chi V 3 C
0.51436
Chi V 3 P
2.82469
Es Sum D O
23.193
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
4
Iac Total
53.6775
Jurs Rasa
0.47972
Jurs Rncg
0.18494
Jurs Rncs
8.20385
Jurs Rpcg
0.28139
Jurs Rpcs
2.10685
Jurs Rpsa
0.52027
Jurs Sasa
416.372
Jurs Tasa
199.742
Jurs Tpsa
216.63
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
65.3773
Shadow Xz
50.4184
Shadow Yz
21.7782
Shadow Nu
2.96166
Tcm Name2
CHUAN SHAN JIA
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1851.mol2
Reference
110
Chi V 3 Ch
0
Dipole Mag
4.73906
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
18.028
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5347
Kappa 2 Am
5.15577
Kappa 3 Am
2.86587
Num Hdonors
4
Num Chains
5
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
6.419
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.978
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.706
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.003
Es Sum Sss N
0
Jurs Dpsa 1
-256.965
Jurs Dpsa 3
79.8714
Jurs Fnsa 1
0.80857
Jurs Fnsa 2
-1.72204
Jurs Fnsa 3
-0.17034
Jurs Fpsa 1
0.19142
Jurs Fpsa 2
0.15999
Jurs Fpsa 3
0.02149
Jurs Pnsa 1
336.669
Jurs Pnsa 2
-717.009
Jurs Pnsa 3
-70.9223
Jurs Ppsa 1
79.7036
Jurs Ppsa 3
8.94914
Jurs Wnsa 1
140.179
Jurs Wnsa 2
-298.543
Jurs Wnsa 3
-29.5301
Jurs Wpsa 1
33.1864
Jurs Wpsa 3
3.72617
Num Pi Bonds
0
Tcm Name En
Pangolin
Admet Psa 2 D
101.852
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.07
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.516
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-0.487
Admet Ext Ppb
-32.0715
Drug Likeness
0.548
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
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
2.81878
Shadow Xyfrac
0.74679
Shadow Xzfrac
0.70794
Shadow Yzfrac
0.73677
Strain Energy
20.47
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
250.095
Molecular Sasa
427.668
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5232
Shadow Ylength
6.02784
Shadow Zlength
4.90373
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C[C@@H]2C(=O)N[C@H](C(=O)N2)CO)O
Molecular Savol
376.928
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.05815
Admet Solubility
-0.355
Canonical Smiles
C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CO)O
Minimized Energy
1.66
Molecular Weight
250.100
Molecular Volume
188.64
Molecular Weight
250.25 g/mol250.251
Num Macro Chains
0
Molecular Formula
C12H14N2O4
Molecular Formula
C12H14N2O4
Molecular Formula
C12H14N2O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
171.507
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.601
Admet Ext Hepatotoxic
-6.86224
Admet Unknown Alog P98
0
Molecular Surface Area
244.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
98.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.401
Admet Ext Ppb Applicability#Md
13.4344
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1844
Admet Ext Ppb Applicability#Mdpvalue
0.00114
Molecular Fractional Polar Surface Area
0.403
Admet Ext Hepatotoxic Applicability#Md
9.25507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000196
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.33369
Quantitative Estimate Of Drug Likeness（Qed）
0.548