Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 6Herb: 12Ingredient: 1Reference: 2Target: 14Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36179
- Core Entity Id
- 43406
- Source Entity Count
- 1
- Preferred Name
- Uridine
- Name En
- Pubchem Id
- 1177
- Smiles Canonical
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
- Molecular Formula
- C9H12N2O6
- Molecular Weight
- 244.2030
- Inchikey
- DRTQHJPVMGBUCF-GVYWOMJSSA-N
- Inchi
- InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8+/m0/s1
- Isomeric Smiles
- C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
- Cas Id
- 58-96-8
- Ob Score
- 10.4879
- Mol Logp
- -2.8519
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4440
- Polar Surface Area
- 119.3300
- Molecular Volume
- 171.4900
- Alogp
- -2.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Uridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(2r,3r,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[(2s,3s,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
uridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
麦冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liriope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-((2r,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-((2r,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-(alpha-d-arabinofuranosyl)uracil
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(alpha-d-arabinofuranosyl)uracil
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PYRIMIDINE-2,4-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PYRIMIDINE-2,4-DIONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1-beta-D-Ribofuranosyluracil
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-beta-D-Ribofuranosyluracil
Role
alias
Source
TCMBank
Preferred
No
Name
1-beta-D-Ribofuranosyluracil
Role
alias
Source
HERB_v2
Preferred
No
Name
1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
12693-39-9
Role
alias
Source
TCMBank
Preferred
No
Name
21231-59-4
Role
alias
Source
TCMBank
Preferred
No
Name
58-96-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-96-8
Role
alias
Source
HERB_v2
Preferred
No
Name
68184-15-6
Role
alias
Source
TCMBank
Preferred
No
Name
AB0012293
Role
alias
Source
TCMBank
Preferred
No
Name
AB0012293
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-10519
Role
alias
Source
TCMBank
Preferred
No
Name
AC-10519
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-52690
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS185903
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960347
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960347
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS-12665
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12665
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00950366
Role
alias
Source
TCMBank
Preferred
No
Name
BG00950366
Role
alias
Source
SymMap_v2
Preferred
No
Name
C00299
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16704
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16704
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16704
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-407-5
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006526
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006526
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000069625
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-932-481
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-932-481
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00017312-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017312-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017312-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142368-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 20256
Role
alias
Source
TCMBank
Preferred
No
Name
SBB000838
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3830717
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3830717
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8590899
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8590899
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL890304
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL890304
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000029
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058222
Role
alias
Source
TCMBank
Preferred
No
Name
SY005419
Role
alias
Source
TCMBank
Preferred
No
Name
SY005419
Role
alias
Source
SymMap_v2
Preferred
No
Name
TNP00243
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00243
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00243
Role
alias
Source
itcmdb_public
Preferred
No
Name
U3003_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
U3750_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
U6381_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
URI
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil riboside
Role
alias
Source
HERB_v2
Preferred
No
Name
Uracil riboside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uracil, 1-beta-D-ribofuranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uracil, 1-beta-D-ribofuranosyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Uracil, 1-beta-D-ribofuranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Uracil-1-beta-D-ribofuranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Uridin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uridin
Role
alias
Source
HERB_v2
Preferred
No
Name
Uridine, labeled with tritium
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02583633
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03870262
Role
alias
Source
TCMBank
Preferred
No
Name
araU
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Uridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Uridine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-uridine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-uridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Uridine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-uridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-beta-L-Ribofuranosyluracil
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4(1H,3H)-Pyrimidinedione, 1-beta-L-ribofuranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
26287-69-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C9H12N2O6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DRTQHJPVMGBUCF-PSQAKQOGSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02683606
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL330119
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-xylofuranosyluracil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
使君子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Quisqualis indica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(2R,3S,4S,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(2r,3s,4s,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03870264
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(2R,3R,4S,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione1-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione麦冬MAI DONGLiriope1-((2r,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione1-(alpha-d-arabinofuranosyl)uracil1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone1-[(2R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PYRIMIDINE-2,4-DIONE1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone1-beta-D-Ribofuranosyluracil1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione12693-39-921231-59-458-96-868184-15-6AB0012293AC-10519AI3-52690AIDS185903AKOS015960347AS-12665BG00950366C00299CHEBI:16704EINECS 200-407-5MFCD00006526MLS000069625MolPort-005-932-481NCGC00017312-01NCGC00142368-01NSC 20256SBB000838SCHEMBL3830717SCHEMBL8590899SCHEMBL890304SMP1_000029SMR000058222SY005419TNP00243U3003_SIGMAU3750_SIGMAU6381_SIGMAURIUracil ribosideUracil, 1-beta-D-ribofuranosyl-Uracil-1-beta-D-ribofuranosideUridinUridine, labeled with tritiumZINC02583633ZINC03870262araUbeta-Uridined-uridineL-Uridine1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione1-beta-L-Ribofuranosyluracil2,4(1H,3H)-Pyrimidinedione, 1-beta-L-ribofuranosyl-26287-69-4C9H12N2O6DRTQHJPVMGBUCF-PSQAKQOGSA-NMFCD02683606SCHEMBL330119alpha-xylofuranosyluracil使君子Quisqualis indica1-[(2R,3S,4S,5S)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Pyrimidine-2,4-Dione1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinoneZINC03870264
Cross References
Trusted external identifiers retained for this final record.
Cas
58-96-868184-15-626287-69-43083-77-0
Hit
C0471
Herb
HBIN000970HBIN000977HBIN047579HBIN033777HBIN000971
Npass
NPC43246
Tcmid
22236
Tcmsp
MOL000059MOL004649MOL008903MOL000284MOL001743
Sym Map
SMIT00009SMIT06534SMIT10114SMIT02918SMIT04111
Tcm Id
258
Pub Chem
11776029660465170594374664667059439
Tcmbank
TCMBANKIN015648TCMBANKIN023065TCMBANKIN037440TCMBANKIN020625TCMBANKIN004497TCMBANKIN003054
Drug Bank
DB02745
Etcm Ingredient
uridineL-uridinealpha-xylofuranosyluracil
Itcmdb Generated
ITX-INGREDIENT-142F9D25DD07ITX-INGREDIENT-7AA727346FD2ITX-INGREDIENT-410BA741D76BITX-INGREDIENT-A744AFBB9E5E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61687
Jx
2.01701
Jy
2.2
Bic
0.82345
Cic
0.47058
Phi
3.1134
Sic
0.88487
Log D
-2.449
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-2.451
Chi 0
12.577
Chi 1
8.04091
Chi 2
7.34548
In Ch I
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8+/m0/s1InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8+/m1/s1InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
Mol Wt
244.203
Pmi X
67.0306
Cas Id
58-96-8
Energy
41.56
Sc 3 C
7
Sc 3 P
35
Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Zagreb
88
37 Flag
37
Chi 3 C
1.3481
Chi 3 P
6.39535
Chi V 0
8.6848
Chi V 1
4.98254
Chi V 2
3.74626
C Count
9
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.55999
Mol Log P
-2.851899999999998
N Count
2
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
52.64
Chi 3 Ch
0
Dipole X
-2.28815
Dipole Y
7.08372
Dipole Z
-1.34226
Iac Mean
1.78699
In Ch Ikey
DRTQHJPVMGBUCF-GVYWOMJSSA-NDRTQHJPVMGBUCF-MLQRGLMKSA-NDRTQHJPVMGBUCF-XVFCMESISA-N
Is Chiral
0
Ob Score
10.48793510.4879353110.48817.8488417.8488401517.8499.8769.8764529699.876453
Suppress
0
Tcm Name
麦冬
Chi V 3 C
0.50832
Chi V 3 P
2.64246
Es Sum D O
22.308
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
3
Hbd Count
4
Iac Total
51.8228
Jurs Rasa
0.34699
Jurs Rncg
0.15693
Jurs Rncs
6.79329
Jurs Rpcg
0.26934
Jurs Rpcs
2.73227
Jurs Rpsa
0.653
Jurs Sasa
380.735
Jurs Tasa
132.115
Jurs Tpsa
248.62
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
61.7291
Shadow Xz
41.1653
Shadow Yz
23.9903
Shadow Nu
2.84326
Tcm Name2
MAI DONG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/22252.mol2
Reference
4154, 4177, 4348, 5512, 5514
Chi V 3 Ch
0
Dipole Mag
7.56415
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
28.071
Es Sum Ss O
5.132
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9896
Kappa 2 Am
4.41447
Kappa 3 Am
2.02566
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
2.247
Es Sum Dss C
-1.329
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2
Es Sum Sss N
0.949
Jurs Dpsa 1
-77.861
Jurs Dpsa 3
88.9215
Jurs Fnsa 1
0.60225
Jurs Fnsa 2
-1.51027
Jurs Fnsa 3
-0.19766
Jurs Fpsa 1
0.39774
Jurs Fpsa 2
0.46282
Jurs Fpsa 3
0.0359
Jurs Pnsa 1
229.298
Jurs Pnsa 2
-575.01
Jurs Pnsa 3
-75.2526
Jurs Ppsa 1
151.437
Jurs Ppsa 3
13.669
Jurs Wnsa 1
87.3017
Jurs Wnsa 2
-218.926
Jurs Wnsa 3
-28.6513
Jurs Wpsa 1
57.6573
Jurs Wpsa 3
5.20424
Num Pi Bonds
0
Tcm Name En
Liriope
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
122.14
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.48
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.737
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
-2.256
Admet Ext Ppb
-25.9325
Drug Likeness
0.444
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
2
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.69113
Shadow Xyfrac
0.65613
Shadow Xzfrac
0.70568
Shadow Yzfrac
0.72502
Strain Energy
12.58
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.07
Molecular Sasa
384.671
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8786
Shadow Ylength
7.30515
Shadow Zlength
4.5295
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)OC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)OC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
Molecular Savol
339.873
Molecule Weight
244.23
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.66622
Admet Solubility
0.945
Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
Herb Alias Names
SCHEMBL3830717
Minimized Energy
28.98
Molecular Weight
244.070
Molecular Volume
171.49
Molecular Weight
244.2244.201
Molecule Formula
C9H12N2O6
Num Macro Chains
0
Molecular Formula
C9H12N2O6
Molecular Formula
C9H12N2O6
Molecular Formula
C9H12N2O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
193.078
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.152
Admet Ext Hepatotoxic
1.32156
Admet Unknown Alog P98
0
Molecular Surface Area
227.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
119.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
11.6946
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5367
Admet Ext Ppb Applicability#Mdpvalue
0.17673
Molecular Fractional Polar Surface Area
0.525
Admet Ext Hepatotoxic Applicability#Md
8.14142
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000895
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.845021
Quantitative Estimate Of Drug Likeness（Qed）
0.444