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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15723
- Core Entity Id
- 20644
- Source Entity Count
- 1
- Preferred Name
- Cyclo ala-val
- Name En
- Pubchem Id
- 13783106
- Smiles Canonical
- CC(C)[C@@H]1NC(=O)[C@@H](C)NC1=O
- Molecular Formula
- C8H14N2O2
- Molecular Weight
- 170.2120
- Inchikey
- ORLDMMKUTCCBSM-WDSKDSINSA-N
- Inchi
- InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- -0.3545
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5650
- Polar Surface Area
- 58.2000
- Molecular Volume
- 145.4300
- Alogp
- -0.0690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo Ala-Val
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo Ala-Val
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo Ala-Val
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclo ala-val
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo ala-val
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(Ala-Val)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
掌叶半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金铁锁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN TIE SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZHANG YE BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tuniclike Psammosilene
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
15136-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
15136-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4461757
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4461757
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(L-alanyl-L-valyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(L-alanyl-L-valyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(alanylvaline)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(alanylvaline)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21831261
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21831261
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(alanyl-valyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(alanyl-valyl)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cyclo-(Ala-Val)掌叶半夏金铁锁JIN TIE SUOZHANG YE BAN XIAPedate PinelliaTuniclike Psammosilene(3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione(3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione(S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione15136-26-22,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S,6S)-CHEMBL4461757Cyclo(L-alanyl-L-valyl)Cyclo(alanylvaline)SCHEMBL21831261cyclo(alanyl-valyl)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022117HBIN022118
Npass
NPC194175
Tcmid
260734463
Sym Map
SMIT14842SMIT23211
Pub Chem
13783106
Tcmbank
TCMBANKIN037371TCMBANKIN043169
Etcm Ingredient
Cyclo Ala-ValCyclo-(Ala-Val)
Itcmdb Generated
ITX-INGREDIENT-5E00CF542DB9ITX-INGREDIENT-7E51E65F44F7ITX-INGREDIENT-F9F929CB801A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.68872
Jx
2.56168
Jy
2.71572
Bic
0.70619
Cic
0.89624
Phi
2.3532
Sic
0.75
Log D
-0.069
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
-0.069
Chi 0
9.30096
Chi 1
5.51974
Chi 2
5.31112
In Ch I
InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1
Mol Wt
170.212
Pmi X
48.2683
Energy
12.27
Sc 3 C
5
Sc 3 P
20
Smiles
[C@]1([H])(C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N1[H]
Zagreb
58
Chi 3 C
1.17652
Chi 3 P
3.94613
Chi V 0
7.54854
Chi V 1
4.12833
Chi V 2
3.46055
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
2.25
Mol Log P
-0.3545000000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
43.589
Chi 3 Ch
0
Dipole X
1.17665
Dipole Y
0.05158
Dipole Z
-0.20499
Iac Mean
1.5734
In Ch Ikey
ORLDMMKUTCCBSM-WDSKDSINSA-N
Is Chiral
0
Suppress
0
Tcm Name
掌叶半夏金铁锁
Admet Bbb
-1.128
Chi V 3 C
0.67885
Chi V 3 P
1.99894
Es Sum D O
22.394
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
2
Hbd Count
2
Iac Total
40.9085
Jurs Rasa
0.62671
Jurs Rncg
0.2267
Jurs Rncs
3.86767
Jurs Rpcg
0.35119
Jurs Rpcs
2.03576
Jurs Rpsa
0.37328
Jurs Sasa
322.951
Jurs Tasa
202.399
Jurs Tpsa
120.552
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.0497
Shadow Xz
30.8426
Shadow Yz
23.2916
Shadow Nu
2.1975
Tcm Name2
JIN TIE SUOZHANG YE BAN XIA
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1809.mol2/TCM_database/2007_3d_all/04464.mol2
Reference
660, 790, 898, 2106, 2487790, 898
Chi V 3 Ch
0
Dipole Mag
1.19549
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.0314
Kappa 2 Am
3.12669
Kappa 3 Am
1.76903
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.19
Es Sum S Ch3
5.477
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.273
Es Sum Sss N
0
Jurs Dpsa 1
-248.561
Jurs Dpsa 3
44.8405
Jurs Fnsa 1
0.88482
Jurs Fnsa 2
-1.18017
Jurs Fnsa 3
-0.12268
Jurs Fpsa 1
0.11517
Jurs Fpsa 2
0.07642
Jurs Fpsa 3
0.01616
Jurs Pnsa 1
285.756
Jurs Pnsa 2
-381.135
Jurs Pnsa 3
-39.6195
Jurs Ppsa 1
37.195
Jurs Ppsa 3
5.22104
Jurs Wnsa 1
92.285
Jurs Wnsa 2
-123.088
Jurs Wnsa 3
-12.7951
Jurs Wpsa 1
12.0122
Jurs Wpsa 3
1.68614
Num Pi Bonds
0
Tcm Name En
Pedate PinelliaTuniclike Psammosilene
Admet Psa 2 D
60.222
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.623
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.07
Admet Ext Ppb
-6.23165
Drug Likeness
0.565
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
3
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.614
Shadow Xyfrac
0.6638
Shadow Xzfrac
0.71872
Shadow Yzfrac
0.70709
Strain Energy
6.07
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
170.106
Molecular Sasa
339.077
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.71091
Shadow Ylength
7.45403
Shadow Zlength
4.41906
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N1)C(C)C
Molecular Savol
293.859
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.39208
Admet Solubility
-0.857
Canonical Smiles
CC1C(=O)NC(C(=O)N1)C(C)C
Herb Alias Names
15136-26-2(S,S)-3-Isopropyl-6-methylpiperazine-2,5-dione(3S,6S)-3-Isopropyl-6-methylpiperazine-2,5-dione(3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-, (3S,6S)-Cyclo(alanylvaline)cyclo(alanyl-valyl)Cyclo(L-alanyl-L-valyl)CHEMBL4461757SCHEMBL21831261
Minimized Energy
6.2
Molecular Weight
170.110
Molecular Volume
145.43
Molecular Weight
170.209
Molecule Formula
C8H14N2O2
Num Macro Chains
0
Molecular Formula
C8H14N2O2
Molecular Formula
C8H14N2O2
Molecular Formula
C8H14N2O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.071
Admet Ext Hepatotoxic
1.02956
Admet Unknown Alog P98
0
Molecular Surface Area
190.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.296
Admet Ext Ppb Applicability#Md
12.8957
Fda Maximum Daily Dose (Fdamdd)
0.0130.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1444
Admet Ext Ppb Applicability#Mdpvalue
0.007963
Molecular Fractional Polar Surface Area
0.305
Admet Ext Hepatotoxic Applicability#Md
7.80516
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016865
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.929679
Quantitative Estimate Of Drug Likeness（Qed）
0.565