Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10106
- Core Entity Id
- 14398
- Source Entity Count
- 1
- Preferred Name
- Allantoin
- Name En
- Pubchem Id
- 204
- Smiles Canonical
- C1(C(=O)NC(=O)N1)NC(=O)N
- Molecular Formula
- C4H6N4O3
- Molecular Weight
- 158.1170
- Inchikey
- POJWUDADGALRAB-PVQJCKRUSA-N
- Inchi
- InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
- Isomeric Smiles
- C1(C(=O)NC(=O)N1)NC(=O)N
- Cas Id
- 97-59-6
- Ob Score
- 106.6790
- Mol Logp
- -2.1798
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3250
- Polar Surface Area
- 113.3200
- Molecular Volume
- 101.5200
- Alogp
- -1.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-Allantoin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Allantoin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Allantoin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R)-Allantoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-Allantoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R)-Allantoin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-Allantoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-Allantoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-allantoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(r)-allantoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-allantoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-allantoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allantoin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allantoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allantoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allantoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
allantoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土鳖虫; 牛膝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
广防己; 麝香; 鹿角漆树; 马兜铃; 北马兜铃根; 葛根; 变种长叶暗罗; 药用倒提壶; 小麦; 绵毛马兜铃; 紫藤; 青木香(马兜铃根); 鲁教妻书; 广防己; 山药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
韮子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eupolyphaga sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG FANG JI; SHE XIANG; LU JIAO QI SHU; MA DOU LING; BEI MA DOU LING GEN; SHE XIANG; GE GEN; BIAN ZHONG CHANG YE AN LUO; YAO YONG DAO TI HU; XIAO MAI; MIAN MAO MA DOU LING; ZI TENG; QING MU XIANG; LU JIAO QI SHU; GUANG FANG JI; SHAN YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium tuberosum Rottl
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eupolyphaga sinensis; Achyranthes bidentata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fangchi; AbeI musk; Stag's-horn Sumach; Slender Dutchmanspipe; Northern Dutchmanspipe Root; Lobed Kudzuvine Root; India Greenstar; Common Houndstongue; Wheat; Wooly Dutchmanspipe; Chinese Wisteria; Slender Dutchmanspipe Root; Stag’s-horn Sumach; Fangchi; Common Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Allantoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2,5-dioxoimidazol-4-yl)urea
Role
alias
Source
TCMBank
Preferred
No
Name
(2,5-dioxoimidazol-4-yl)urea
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)(-)-Allantoin
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(-)-allantoin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-allantoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)(+)-Allantoin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-allantoin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(+)-allantoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2,5-dioxoimidazolidin-4-yl)urea
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,5-dioxoimidazolidin-4-yl)urea
Role
alias
Source
HERB_v2
Preferred
No
Name
105245-87-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
105245-87-2
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-DIOXO-1H-IMIDAZOL-4-YLUREA
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-DIOXO-1H-IMIDAZOL-4-YLUREA
Role
alias
Source
SymMap_v2
Preferred
No
Name
2AL
Role
alias
Source
SymMap_v2
Preferred
No
Name
2AL
Role
alias
Source
TCMBank
Preferred
No
Name
3844-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3844-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3AL
Role
alias
Source
TCMBank
Preferred
No
Name
5-Ureidohydantoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Ureidohydantoin
Role
alias
Source
HERB_v2
Preferred
No
Name
7303-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7303-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
97-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
97-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1OA9WW
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1OA9WW
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-81964
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-81964
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-55526
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-55526
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016004588
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS016004588
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-66376
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-66376
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8170921
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8170921
Role
alias
Source
TCMBank
Preferred
No
Name
Alantan
Role
alias
Source
HERB_v2
Preferred
No
Name
Alantan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allantoin S-(+)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allantoin S-(+)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantoin, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantoin, (R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allantoin, (R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantoin, S-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allantoin, S-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allantol
Role
alias
Source
HERB_v2
Preferred
No
Name
BG00903559
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00903559
Role
alias
Source
TCMBank
Preferred
No
Name
C02348
Role
alias
Source
TCMBank
Preferred
No
Name
C02350
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-97-59-6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15677
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15678
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8C1374
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8C1374
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cordianine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cordianine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00425870
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00425870
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glyoxyldiureid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyoxyldiureid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyoxyldiureide
Role
alias
Source
HERB_v2
Preferred
No
Name
Glyoxyldiureide
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11
Role
alias
Source
TCMBank
Preferred
No
Name
J120C6NTXH
Role
alias
Source
HERB_v2
Preferred
No
Name
J120C6NTXH
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-212680
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-212680
Role
alias
Source
TCMBank
Preferred
No
Name
N-((S)-2,5-dioxoimidazolidin-4-yl)urea
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4R)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4S)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016358-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9203157
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL9203157
Role
alias
Source
TCMBank
Preferred
No
Name
Sebical
Role
alias
Source
HERB_v2
Preferred
No
Name
Sebical
Role
alias
Source
itcmdb_public
Preferred
No
Name
TC-155121
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-155121
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-XDK458E1J9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XDK458E1J9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urea, N-((4R)-2,5-dioxo-4-imidazolidinyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urea, N-((4R)-2,5-dioxo-4-imidazolidinyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
X4187
Role
alias
Source
TCMBank
Preferred
No
Name
X4187
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC00901025
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00901026
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC24779397
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC24779397
Role
alias
Source
TCMBank
Preferred
No
Name
[(4R)-2,5-diketoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[(4R)-2,5-dioxo-4-imidazolidinyl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[(4R)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4R)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[(4R)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4S)-2,5-diketoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-2,5-dioxo-4-imidazolidinyl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[(4S)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4S)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4S)-2,5-dioxoimidazolidin-4-yl]urea
Role
alias
Source
TCMBank
Preferred
No
Name
[2,5-dioxo-imidazolidin-(4e)-ylidene]-urea
Role
alias
Source
SymMap_v2
Preferred
No
Name
[2,5-dioxo-imidazolidin-(4e)-ylidene]-urea
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio768-comp4
Role
alias
Source
TCMBank
Preferred
No
Name
urea, N-(2,5-dioxo-4-imidazolidinyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9); 2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal; blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-Allantoin(S)-Allantoin土鳖虫; 牛膝广防己; 麝香; 鹿角漆树; 马兜铃; 北马兜铃根; 葛根; 变种长叶暗罗; 药用倒提壶; 小麦; 绵毛马兜铃; 紫藤; 青木香(马兜铃根); 鲁教妻书; 广防己; 山药韮子Allium tuberosum RottlEupolyphaga sinensisGUANG FANG JI; SHE XIANG; LU JIAO QI SHU; MA DOU LING; BEI MA DOU LING GEN; SHE XIANG; GE GEN; BIAN ZHONG CHANG YE AN LUO; YAO YONG DAO TI HU; XIAO MAI; MIAN MAO MA DOU LING; ZI TENG; QING MU XIANG; LU JIAO QI SHU; GUANG FANG JI; SHAN YAOEupolyphaga sinensis; Achyranthes bidentataFangchi; AbeI musk; Stag's-horn Sumach; Slender Dutchmanspipe; Northern Dutchmanspipe Root; Lobed Kudzuvine Root; India Greenstar; Common Houndstongue; Wheat; Wooly Dutchmanspipe; Chinese Wisteria; Slender Dutchmanspipe Root; Stag’s-horn Sumach; Fangchi; Common Yam(-)-Allantoin(2,5-dioxoimidazol-4-yl)urea(R)(-)-Allantoin(R)-(-)-allantoin(S)(+)-Allantoin(S)-(+)-allantoin1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA1-(2,5-dioxoimidazolidin-4-yl)urea105245-87-22,5-DIOXO-1H-IMIDAZOL-4-YLUREA2AL3844-67-53AL5-Ureidohydantoin7303-80-297-59-6AC1OA9WWAJ-81964AK-55526AKOS016004588ANW-66376AX8170921AlantanAllantoin S-(+)-form [MI]Allantoin, (-)-Allantoin, (R)-(-)-Allantoin, S-(+)-AllantolBG00903559C02348C02350CAS-97-59-6CHEBI:15677CHEBI:15678CTK8C1374CordianineDTXSID00425870GlyoxyldiureidGlyoxyldiureideInChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11J120C6NTXHKB-212680N-((S)-2,5-dioxoimidazolidin-4-yl)ureaN-[(4R)-2,5-dioxoimidazolidin-4-yl]ureaN-[(4S)-2,5-dioxoimidazolidin-4-yl]ureaNCGC00016358-01SCHEMBL9203157SebicalTC-155121UNII-XDK458E1J9Urea, N-((4R)-2,5-dioxo-4-imidazolidinyl)-X4187ZINC00901025ZINC00901026ZINC24779397[(4R)-2,5-diketoimidazolidin-4-yl]urea[(4R)-2,5-dioxo-4-imidazolidinyl]urea[(4R)-2,5-dioxoimidazolidin-4-yl]urea[(4S)-2,5-diketoimidazolidin-4-yl]urea[(4S)-2,5-dioxo-4-imidazolidinyl]urea[(4S)-2,5-dioxoimidazolidin-4-yl]urea[2,5-dioxo-imidazolidin-(4e)-ylidene]-ureanchembio768-comp4urea, N-(2,5-dioxo-4-imidazolidinyl)-13.补虚药(60-62)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal2.补阳药(22-23)3.活血疗伤药(9-9); 2.活血调经药(11-11)blood-activating trauma-curing medicinal; blood-activating menstruationregulating medicinalyang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
97-59-6
Hit
C0871
Herb
HBIN015193HBIN041913HBIN042862
Npass
NPC111710NPC141953NPC153556
Tcmid
917
Tcmsp
MOL002347MOL005454
Sym Map
SMIT01263SMIT04605SMIT07207
Tcm Id
148041480514806148071514415145151467016
Pub Chem
204439713439714
Tcmbank
TCMBANKIN002667TCMBANKIN023757TCMBANKIN028370TCMBANKIN051930TCMBANKIN052389TCMBANKIN057795
Etcm Ingredient
(R)-AllantoinAllantoin
Itcmdb Generated
ITX-INGREDIENT-45D3E010AD15ITX-INGREDIENT-77692CB7C132ITX-INGREDIENT-AF12110E7D1FITX-INGREDIENT-BD8993FEE9BCITX-INGREDIENT-F10E8B89A35E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.34896
Jy
2.59071
Bic
0.74733
Cic
0.61408
Phi
1.6272
Sic
0.82249
Log D
-1.757
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-1.76
Chi 0
8.43072
Chi 1
5.09222
Chi 2
4.94348
In Ch I
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1
Mol Wt
158.117
Pmi X
28.649641.271941.2728
Cas Id
97-59-6
Energy
21.421.4421.61
Sc 3 C
4
Sc 3 P
16
Smiles
C1(C(=O)NC(=O)N1)NC(=O)NN1([H])C(=O)N([H])[C@@]([H])(N([H])C(=O)N([H])[H])C1=OO=C1N([H])[C@]([H])(C(=O)N1[H])N([H])C(=O)N([H])[H][C@]1([H])(N([H])C(N([H])[H])=O)N([H])C(=O)N([H])C1=O
Zagreb
52
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
3.05816
Chi V 0
5.37944
Chi V 1
2.76707
Chi V 2
1.90431
C Count
4
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.5
Mol Log P
-2.1798
N Count
4
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.022
Chi 3 Ch
0
Dipole X
-2.12240.979482.32451
Dipole Y
-2.125860.273720.8003
Dipole Z
-1.019021.024291.02506
Iac Mean
1.95424
In Ch Ikey
POJWUDADGALRAB-PVQJCKRUSA-NPOJWUDADGALRAB-SFOWXEAESA-NPOJWUDADGALRAB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
106.679106.679261106.679261496.9036197496.9036296.904
Suppress
0
Tcm Name
土鳖虫; 牛膝广防己; 麝香; 鹿角漆树; 马兜铃; 北马兜铃根; 葛根; 变种长叶暗罗; 药用倒提壶; 小麦; 绵毛马兜铃; 紫藤; 青木香(马兜铃根); 鲁教妻书; 广防己; 山药韮子
Chi V 3 C
0.24105
Chi V 3 P
1.06094
Es Sum D O
31.252
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
3
Hbd Count
4
Iac Total
33.2222
Jurs Rasa
0.044970.046160.04709
Jurs Rncg
0.16684
Jurs Rncs
9.415019.45159.70695
Jurs Rpcg
0.29689
Jurs Rpcs
3.011783.22693.29861
Jurs Rpsa
0.95290.953830.95502
Jurs Sasa
287.193292.963295.351
Jurs Tasa
13.283913.5255
Jurs Tpsa
273.667279.437282.067
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
39.10939.453939.5004
Shadow Xz
27.697327.70131.0528
Shadow Yz
19.887522.959622.9651
Shadow Nu
1.935971.936782.11545
Tcm Name2
Allium tuberosum RottlEupolyphaga sinensisGUANG FANG JI; SHE XIANG; LU JIAO QI SHU; MA DOU LING; BEI MA DOU LING GEN; SHE XIANG; GE GEN; BIAN ZHONG CHANG YE AN LUO; YAO YONG DAO TI HU; XIAO MAI; MIAN MAO MA DOU LING; ZI TENG; QING MU XIANG; LU JIAO QI SHU; GUANG FANG JI; SHAN YAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/韮子/structure/allantoin.mol2/TCM_database/2003_3d_all/296.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/土鳖虫/Eupolyphaga sinensis/structure/allantoin.mol2; /TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/allantoin.mol2
Reference
2, 4, 658, 660, 3026, 5386, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.486652.554962.5552
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
7.31857
Kappa 2 Am
2.44572
Kappa 3 Am
1.56797
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
-2.13
Es Sum S Ch3
0
Es Sum S Nh2
4.698
Es Sum S Nh3
0
Es Sum Ss Nh
6.053
Es Sum Sss N
0
Jurs Dpsa 1
-209.421-210.844-213.232
Jurs Dpsa 3
77.115778.699479.3273
Jurs Fnsa 1
0.859840.860980.8646
Jurs Fnsa 2
-1.6128-1.61492-1.62171
Jurs Fnsa 3
-0.23351-0.23357-0.23484
Jurs Fpsa 1
0.135390.139010.14015
Jurs Fpsa 2
0.139710.143440.14461
Jurs Fpsa 3
0.033670.035060.03507
Jurs Pnsa 1
248.307251.903254.292
Jurs Pnsa 2
-465.743-472.488-476.968
Jurs Pnsa 3
-67.4433-68.4253-68.9668
Jurs Ppsa 1
38.885741.0594
Jurs Ppsa 3
10.274210.36059.67238
Jurs Wnsa 1
71.31273.798375.1052
Jurs Wnsa 2
-133.758-138.422-140.873
Jurs Wnsa 3
-19.3692-20.0461-20.3694
Jurs Wpsa 1
11.167712.028912.1269
Jurs Wpsa 3
2.777843.009943.05999
Num Pi Bonds
0
Tcm Name En
Allium tuberosum RottlEupolyphaga sinensis; Achyranthes bidentataFangchi; AbeI musk; Stag's-horn Sumach; Slender Dutchmanspipe; Northern Dutchmanspipe Root; Lobed Kudzuvine Root; India Greenstar; Common Houndstongue; Wheat; Wooly Dutchmanspipe; Chinese Wisteria; Slender Dutchmanspipe Root; Stag’s-horn Sumach; Fangchi; Common Yam
Level1 Name
13.补虚药(60-62)8.活血化瘀药(33-33)
Level2 Name
2.补阳药(22-23)3.活血疗伤药(9-9); 2.活血调经药(11-11)
Admet Psa 2 D
116.873
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
-1.042
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-1.565
Admet Ext Ppb
-13.2484
Drug Likeness
0.325
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
3
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
3
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
11
Rad Of Gyration
1.927241.927381.93567
Shadow Xyfrac
0.597590.598190.65096
Shadow Xzfrac
0.664810.68
Shadow Yzfrac
0.673420.70026
Strain Energy
6.016.046.14
Es Count Ss Ch2
0
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
158.044
Molecular Sasa
302.167
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.981478.982749.82872
Shadow Ylength
6.112527.350787.35102
Shadow Zlength
4.637964.639244.64616
Level1 Name En
blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating trauma-curing medicinal; blood-activating menstruationregulating medicinalyang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1(C(=O)NC(=O)N1)NC(=O)N[C@@H]1(C(=O)NC(=O)N1)NC(=O)N[C@H]1(C(=O)NC(=O)N1)NC(=O)N
Molecular Savol
267.929
Molecule Weight
158.12158.14
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.5197
Admet Solubility
0.401
Canonical Smiles
C1(C(=O)NC(=O)N1)NC(=O)N
Herb Alias Names
97-59-65-UreidohydantoinGlyoxyldiureide1-(2,5-dioxoimidazolidin-4-yl)ureaCordianineGlyoxyldiureidAllantolAlantanSebical
Minimized Energy
15.3915.415.47
Molecular Weight
158.040
Molecular Volume
101.52102.55102.89
Molecular Weight
158.115158.12
Molecule Formula
C4H6N4O3
Num Macro Chains
0
Molecular Formula
C4H6N4O3
Molecular Formula
C4H6N4O3
Molecular Formula
C4H6N4O3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
1
Molecular Polar Sasa
194.962
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.331
Admet Ext Hepatotoxic
-1.55021
Admet Unknown Alog P98
0
Molecular Surface Area
151.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.645
Admet Ext Ppb Applicability#Md
11.1864
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9684
Admet Ext Ppb Applicability#Mdpvalue
0.391226
Molecular Fractional Polar Surface Area
0.749
Admet Ext Hepatotoxic Applicability#Md
9.26964
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.327085
Quantitative Estimate Of Drug Likeness（Qed）
0.356