Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21545
- Core Entity Id
- 27134
- Source Entity Count
- 1
- Preferred Name
- Istidina
- Name En
- Pubchem Id
- 14259267
- Smiles Canonical
- C1=C(NC=N1)CC(C(=O)O)N
- Molecular Formula
- C6H9N3O2
- Molecular Weight
- 155.1570
- Inchikey
- HNDVDQJCIGZPNO-YFKPBYRVSA-N
- Inchi
- InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
- Isomeric Smiles
- C1=C(NC=N1)C[C@@H](C(=O)O)N
- Cas Id
- 30641-68-0
- Ob Score
- 53.1750
- Mol Logp
- -0.6359
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5410
- Polar Surface Area
- 92.0000
- Molecular Volume
- 118.3300
- Alogp
- -3.5760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Histidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Istidina
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Histidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Histidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Histidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Histidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Histidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Istidina
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Istidina
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Istidina
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Istidina
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Istidina
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-Histidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Histidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Histidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-histidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-histidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
histidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡卢巴; 异叶假繁缕(太子参); 半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LU BA; YI YE JIA FAN LV; BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Fenugreek; Heterophylla Falsestarwort; Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(--)-Histidinmonohydrochlorid
Role
alias
Source
TCMBank
Preferred
No
Name
(--)-Histidinmonohydrochlorid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(3H-imidazol-4-yl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(L)-Histidine
Role
alias
Source
TCMBank
Preferred
No
Name
(L)-Histidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,S)-histidine monohydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R,S)-histidine monohydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-3-(4-imidazolyl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-3-(4-imidazolyl)propionsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-(2-Amino-2-carboxyethyl)imidazole
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-alpha-Amino-1H-imidazole-4-propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
123333-71-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
123333-71-1
Role
alias
Source
TCMBank
Preferred
No
Name
150-35-6
Role
alias
Source
TCMBank
Preferred
No
Name
155304-24-8
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Imidazole-4-alanine, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
26062-48-6
Role
alias
Source
TCMBank
Preferred
No
Name
30641-68-0
Role
alias
Source
TCMBank
Preferred
No
Name
35479-49-3
Role
alias
Source
TCMBank
Preferred
No
Name
35558-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Amino-2-carboxyethyl)imidazole
Role
alias
Source
TCMBank
Preferred
No
Name
45955-20-2
Role
alias
Source
TCMBank
Preferred
No
Name
53319_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
54166-13-1
Role
alias
Source
TCMBank
Preferred
No
Name
6459-59-2
Role
alias
Source
TCMBank
Preferred
No
Name
6459-59-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
6459-59-2 (MONOHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
71-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
71-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-26558
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS020253
Role
alias
Source
TCMBank
Preferred
No
Name
AK114057
Role
alias
Source
TCMBank
Preferred
No
Name
AK114057
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015847815
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015847815
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016367771
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS016367771
Role
alias
Source
TCMBank
Preferred
No
Name
AN-32791
Role
alias
Source
TCMBank
Preferred
No
Name
AN-32791
Role
alias
Source
SymMap_v2
Preferred
No
Name
Anti-rheuma
Role
alias
Source
HERB_v2
Preferred
No
Name
Anti-rheuma
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anti-rheuma
Role
alias
Source
TCMBank
Preferred
No
Name
BG00602759
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00602759
Role
alias
Source
TCMBank
Preferred
No
Name
C00135
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15971
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8C6860
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8C6860
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Histidine hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Histidine, hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
D-Histidine, hydrochloride (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
D-Histidine, hydrochloride (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Histidine, monohydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Histidine, monohydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
D00032
Role
alias
Source
TCMBank
Preferred
No
Name
DL-HISTIDINE HYDROCHLORIDYL
Role
alias
Source
TCMBank
Preferred
No
Name
DL-HISTIDINE HYDROCHLORIDYL
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-HISTIDINE MONOHYDROCHLORIDE
Role
alias
Source
TCMBank
Preferred
No
Name
DL-HISTIDINE MONOHYDROCHLORIDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-Histidine hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-Histidine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Histidine monoHCl
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Histidine monoHCl
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-Histidine? inverted exclamation mark currencyHCl
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Histidine? inverted exclamation mark currencyHCl
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 200-745-3
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-74227
Role
alias
Source
SymMap_v2
Preferred
No
Name
EN300-74227
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3694
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0636156
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0636156
Role
alias
Source
SymMap_v2
Preferred
No
Name
H-His-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-His-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H3911_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
H6034_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
H8000_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
HIS NH3+ COOH
Role
alias
Source
TCMBank
Preferred
No
Name
HISTIDINE, L-
Role
alias
Source
TCMBank
Preferred
No
Name
HISTIDINE,(L)
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 1810
Role
alias
Source
TCMBank
Preferred
No
Name
Histidina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine (USP/INN)
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine HCl
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine HCl
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidine [USAN:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine dihydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidine dihydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine monohydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine monohydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidine, DL-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidine, DL-
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine, hydrochloride (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Histidine, hydrochloride (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Histidinum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Imidazole C-4(5) deriv. 5
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
Istidina
Role
alias
Source
HERB_v2
Preferred
No
Name
Istidina
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-227425
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-227425
Role
alias
Source
TCMBank
Preferred
No
Name
L-Alanine, 3-(1H-imidazol-4-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
L-HISTIDINE DI HCL
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-HISTIDINE DI HCL
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidin
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidine (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidine dihydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidine dihydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Histidine, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidine, hydrochloride (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Histidine, hydrochloride (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Histidine, monohydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-Histidine, monohydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
L-beta-(4-Imidazolyl)-alpha-alanin
Role
alias
Source
TCMBank
Preferred
No
Name
L-beta-(4-Imidazolyl)alanin
Role
alias
Source
TCMBank
Preferred
No
Name
L-histidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-H-8125
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000566
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2221977105
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2221977105
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00064555
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00064555
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-983-035
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-983-035
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015518-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE11134
Role
alias
Source
TCMBank
Preferred
No
Name
NE11134
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 137773
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-206275
Role
alias
Source
TCMBank
Preferred
No
Name
NSC206275
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC257867
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC257867
Role
alias
Source
TCMBank
Preferred
No
Name
NSC27422
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC27422
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46706
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46706
Role
alias
Source
SymMap_v2
Preferred
No
Name
Poly(L-histidine)
Role
alias
Source
TCMBank
Preferred
No
Name
Polyhistidine
Role
alias
Source
TCMBank
Preferred
No
Name
Polyhiustidine
Role
alias
Source
TCMBank
Preferred
No
Name
S-Histidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Histidine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Histidine
Role
alias
Source
TCMBank
Preferred
No
Name
SBB003627
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB003627
Role
alias
Source
TCMBank
Preferred
No
Name
SC-15765
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-15765
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL139654
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL139654
Role
alias
Source
TCMBank
Preferred
No
Name
TC-066771
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-066771
Role
alias
Source
TCMBank
Preferred
No
Name
V0436
Role
alias
Source
SymMap_v2
Preferred
No
Name
V0436
Role
alias
Source
TCMBank
Preferred
No
Name
VC30754
Role
alias
Source
SymMap_v2
Preferred
No
Name
VC30754
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Amino-1H-imidazole-4-propionic acid, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Amino-4(or 5)-imidazolepropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
dl-histidine hydrochloride monohydrate
Role
alias
Source
SymMap_v2
Preferred
No
Name
dl-histidine hydrochloride monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
glyoxaline-5-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
glyoxaline-5-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
histidin hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
histidin hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
histidine
Role
alias
Source
HERB_v2
Preferred
No
Name
histidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac-histidine monohydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
rac-histidine monohydrochloride
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
HistidineL-Histidine胡卢巴; 异叶假繁缕(太子参); 半夏HU LU BA; YI YE JIA FAN LV; BAN XIACommon Fenugreek; Heterophylla Falsestarwort; Ternate Pinellia(--)-Histidinmonohydrochlorid(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid(2S)-2-amino-3-(3H-imidazol-4-yl)propionic acid(L)-Histidine(R,S)-histidine monohydrochloride(S)-2-Amino-3-(4-imidazolyl)propionic acid(S)-2-Amino-3-(4-imidazolyl)propionsaeure(S)-4-(2-Amino-2-carboxyethyl)imidazole(S)-alpha-Amino-1H-imidazole-4-propionic acid123333-71-1150-35-6155304-24-81H-Imidazole-4-alanine, (S)-1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-2-Amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride2-amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride26062-48-630641-68-035479-49-335558-59-94-(2-Amino-2-carboxyethyl)imidazole45955-20-253319_FLUKA54166-13-16459-59-26459-59-2 (MONOHYDROCHLORIDE)71-00-1AI3-26558AIDS020253AK114057AKOS015847815AKOS016367771AN-32791Anti-rheumaBG00602759C00135CHEBI:15971CTK8C6860D-Histidine hydrochlorideD-Histidine, hydrochlorideD-Histidine, hydrochloride (1:1)D-Histidine, monohydrochlorideD00032DL-HISTIDINE HYDROCHLORIDYLDL-HISTIDINE MONOHYDROCHLORIDEDL-Histidine hydrochlorideDL-Histidine monoHClDL-Histidine? inverted exclamation mark currencyHClEINECS 200-745-3EN300-74227FEMA No. 3694FT-0636156H-His-OHH3911_SIALH6034_SIGMAH8000_SIALHIS NH3+ COOHHISTIDINE, L-HISTIDINE,(L)HSDB 1810Histidina [INN-Spanish]Histidine (USP/INN)Histidine (VAN)Histidine HClHistidine [USAN:INN]Histidine dihydrochlorideHistidine hydrochlorideHistidine monohydrochlorideHistidine, DL-Histidine, hydrochloride (1:1)Histidinum [INN-Latin]Imidazole C-4(5) deriv. 5InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11KB-227425L-Alanine, 3-(1H-imidazol-4-yl)-L-HISTIDINE DI HCLL-HistidinL-Histidine (JAN)L-Histidine dihydrochlorideL-Histidine, homopolymerL-Histidine, hydrochloride (1:1)L-Histidine, monohydrochlorideL-beta-(4-Imidazolyl)-alpha-alaninL-beta-(4-Imidazolyl)alaninLopac-H-8125Lopac0_000566MCULE-2221977105MFCD00064555MolPort-003-983-035NCGC00015518-01NE11134NSC 137773NSC-206275NSC206275NSC257867NSC27422NSC46706Poly(L-histidine)PolyhistidinePolyhiustidineS-HistidineSBB003627SC-15765SCHEMBL139654TC-066771V0436VC30754alpha-Amino-1H-imidazole-4-propionic acid, (S)-alpha-Amino-4(or 5)-imidazolepropionic aciddl-histidine hydrochloride monohydrateglyoxaline-5-alaninehistidin hydrochloriderac-histidine monohydrochloride
Cross References
Trusted external identifiers retained for this final record.
Cas
30641-68-0
Herb
HBIN029439HBIN031378HBIN033051
Npass
NPC15698
Tcmid
244139568
Tcmsp
MOL000071
Sym Map
SMIT02749SMIT15768SMIT18605
Pub Chem
142592674980566274
Tcmbank
TCMBANKIN005741TCMBANKIN015521TCMBANKIN018715TCMBANKIN056086
Etcm Ingredient
HistidineIstidinaL-Histidine
Itcmdb Generated
ITX-INGREDIENT-29593207DA89ITX-INGREDIENT-B32B00E63AE1ITX-INGREDIENT-DBF2CF09E24DITX-INGREDIENT-F81B0DB3B31D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.37972
Jy
2.5348
Bic
0.80243
Cic
0.36363
Phi
2.34746
Sic
0.89488
Log D
-3.224
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-3.576
Chi 0
8.26758
Chi 1
5.19837
Chi 2
4.60748
In Ch I
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
Mol Wt
155.157
Pmi X
22.1243
Energy
27.34
Sc 3 C
3
Sc 3 P
15
Smiles
C1=C(NC=N1)CC(C(=O)O)NC1=C(NC=N1)CC(C(=O)O)N.ClC1=C(NC=N1)CC(C(=O)O)N.[Cu]n1c([H])n([H])c([H])c1C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H]
Zagreb
50
Chi 3 C
0.77315
Chi 3 P
3.31793
Chi V 0
5.81918
Chi V 1
3.15937
Chi V 2
2.20939
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.84444
Mol Log P
-0.6358999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.95
Chi 3 Ch
0
Dipole X
1.20203
Dipole Y
-1.15049
Dipole Z
0.81303
Iac Mean
1.78222
In Ch Ikey
HNDVDQJCIGZPNO-YFKPBYRVSA-N
Is Chiral
0
Ob Score
53.17553.17530653.17530628
Suppress
0
Tcm Name
胡卢巴; 异叶假繁缕(太子参); 半夏
Admet Bbb
-1.933
Chi V 3 C
0.26184
Chi V 3 P
1.3011
Es Sum D O
10.262
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
2
Iac Total
35.6446
Jurs Rasa
0.36346
Jurs Rncg
0.23326
Jurs Rncs
11.197
Jurs Rpcg
0.53092
Jurs Rpcs
4.35988
Jurs Rpsa
0.63653
Jurs Sasa
302.35
Jurs Tasa
109.894
Jurs Tpsa
192.456
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
42.9176
Shadow Xz
31.5206
Shadow Yz
17.7022
Shadow Nu
2.38593
Tcm Name2
HU LU BA; YI YE JIA FAN LV; BAN XIA
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3866.mol2
Reference
658, 5508, 5521
Chi V 3 Ch
0
Dipole Mag
1.85189
Es Sum Aa N
3.839
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.417
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.90204
Kappa 2 Am
3.26777
Kappa 3 Am
2.13669
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.117
Es Sum Aa Nh
2.714
Es Sum Aaa C
0
Es Sum Aas C
0.666
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.007
Es Sum S Ch3
0
Es Sum S Nh2
5.254
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.1374
Jurs Dpsa 3
60.5977
Jurs Fnsa 1
0.60937
Jurs Fnsa 2
-0.86341
Jurs Fnsa 3
-0.17618
Jurs Fpsa 1
0.39062
Jurs Fpsa 2
0.20279
Jurs Fpsa 3
0.02425
Jurs Pnsa 1
184.244
Jurs Pnsa 2
-261.05
Jurs Pnsa 3
-53.2654
Jurs Ppsa 1
118.106
Jurs Ppsa 3
7.33228
Jurs Wnsa 1
55.7061
Jurs Wnsa 2
-78.9284
Jurs Wnsa 3
-16.1048
Jurs Wpsa 1
35.7094
Jurs Wpsa 3
2.21691
Num Pi Bonds
0
Tcm Name En
Common Fenugreek; Heterophylla Falsestarwort; Ternate Pinellia
Admet Psa 2 D
90.972
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.262
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.863
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.097
Admet Ext Ppb
-14.6077
Drug Likeness
0.541
Es Count Aa Ch
2
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
5
Organic Count
11
Rad Of Gyration
2.24756
Shadow Xyfrac
0.69743
Shadow Xzfrac
0.70716
Shadow Yzfrac
0.68636
Strain Energy
9.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
155.069
Molecular Sasa
319.788
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3125
Shadow Ylength
5.96713
Shadow Zlength
4.32221
Admet Bbb Level
3
Isomeric Smiles
C1=C(NC=N1)C[C@@H](C(=O)O)N
Molecular Savol
280.565
Molecule Weight
155.18
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09426
Admet Solubility
0.308
Canonical Smiles
C1=C(NC=N1)CC(C(=O)O)N
Herb Alias Names
L-histidine71-00-1H-His-OHglyoxaline-5-alanineAnti-rheumaIstidinaL-(-)-HistidineS-Histidine(L)-Histidine
Minimized Energy
17.83
Molecular Weight
155.070191.050
Molecular Volume
118.33
Molecular Weight
155.15 g/mol155.155191.61 g/mol218.7 g/mol
Molecule Formula
C6H9N3O2
Num Macro Chains
0
Molecular Formula
C6H10ClN3O2C6H9N3O2
Molecular Formula
C6H10ClN3O2C6H9CuN3O2C6H9N3O2
Molecular Formula
C6H9N3O2
Num Rotatable Bonds
3
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
167.07
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.594
Admet Ext Hepatotoxic
-9.75142
Admet Unknown Alog P98
0
Molecular Surface Area
168.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.522
Admet Ext Ppb Applicability#Md
13.9165
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.1463
Admet Ext Ppb Applicability#Mdpvalue
0.000152
Molecular Fractional Polar Surface Area
0.546
Admet Ext Hepatotoxic Applicability#Md
8.24231
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.810551
Quantitative Estimate Of Drug Likeness（Qed）
0.541