Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 10Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24378
- Core Entity Id
- 30284
- Source Entity Count
- 1
- Preferred Name
- Leonurine
- Name En
- Pubchem Id
- 161464
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
- Molecular Formula
- C14H21N3O5
- Molecular Weight
- 311.3380
- Inchikey
- WNGSUWLDMZFYNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
- Cas Id
- 24697-74-3
- Ob Score
- 19.1245
- Mol Logp
- 0.6198
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2780
- Polar Surface Area
- 126.8900
- Molecular Volume
- 245.9300
- Alogp
- 1.0900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leonurine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leonurine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leonurine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leonurine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
leonurine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
09Q5W34QDA
Role
alias
Source
TCMBank
Preferred
No
Name
09Q5W34QDA
Role
alias
Source
itcmdb_public
Preferred
No
Name
09Q5W34QDA
Role
alias
Source
HERB_v2
Preferred
No
Name
24697-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24697-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
24697-74-3
Role
alias
Source
TCMBank
Preferred
No
Name
4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxy-benzoate hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Guanidino-n-butyl syringate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Guanidino-n-butyl syringate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Guanidino-n-butyl syringate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-guanidinobutyl 4-hydroxy-3,5-dimethoxy-benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3,5-dimethoxybenzoic acid 4-guanidinobutyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-009045
Role
alias
Source
TCMBank
Preferred
No
Name
697L743
Role
alias
Source
TCMBank
Preferred
No
Name
7097-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
7097/9/8
Role
alias
Source
TCMBank
Preferred
No
Name
AB0023697
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4PH9
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-64863
Role
alias
Source
TCMBank
Preferred
No
Name
AK-39841
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015920020
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025395615
Role
alias
Source
TCMBank
Preferred
No
Name
AN-3671
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz24697-74-3
Role
alias
Source
TCMBank
Preferred
No
Name
BR-39841
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16985
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80843
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1290284
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6071
Role
alias
Source
TCMBank
Preferred
No
Name
D08KHD
Role
alias
Source
TCMBank
Preferred
No
Name
DS-1032
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70179434
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0659198
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0741
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000001AK
Role
alias
Source
TCMBank
Preferred
No
Name
LEONURINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
LEONURINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leonurine
Role
alias
Source
TCMBank
Preferred
No
Name
Leonurine-hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD09839432
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-986-659
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-028-751-518
Role
alias
Source
TCMBank
Preferred
No
Name
N1392
Role
alias
Source
TCMBank
Preferred
No
Name
S-2878
Role
alias
Source
TCMBank
Preferred
No
Name
SC-45204
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2685302
Role
alias
Source
TCMBank
Preferred
No
Name
SCM-198
Role
alias
Source
TCMBank
Preferred
No
Name
SCM-198
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCM-198
Role
alias
Source
HERB_v2
Preferred
No
Name
ST24030828
Role
alias
Source
TCMBank
Preferred
No
Name
TL8002025
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-09Q5W34QDA
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-09Q5W34QDA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-09Q5W34QDA
Role
alias
Source
HERB_v2
Preferred
No
Name
VA11156
Role
alias
Source
TCMBank
Preferred
No
Name
W4810
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5998954
Role
alias
Source
TCMBank
Preferred
No
Name
细叶益母草;益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YE YI MU CAO;YI MU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siberian Motherwort;Wormwood-like Motherwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
09Q5W34QDA24697-74-34-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxy-benzoate hydrochloride4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE4-Guanidino-n-butyl syringate4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate4-guanidinobutyl 4-hydroxy-3,5-dimethoxy-benzoate4-hydroxy-3,5-dimethoxybenzoic acid 4-guanidinobutyl ester4CH-009045697L7437097-09-87097/9/8AB0023697AC1L4PH9AJ-64863AK-39841AKOS015920020AKOS025395615AN-3671Ambotz24697-74-3BR-39841Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl esterC16985CHEBI:80843CHEMBL1290284CS-6071D08KHDDS-1032DTXSID70179434FT-0659198HY-N0741KS-000001AKLEONURINE [MI]Leonurine-hydrochlorideMFCD09839432MolPort-003-986-659MolPort-028-751-518N1392S-2878SC-45204SCHEMBL2685302SCM-198ST24030828TL8002025UNII-09Q5W34QDAVA11156W4810ZINC5998954细叶益母草;益母草XI YE YI MU CAO;YI MU CAOSiberian Motherwort;Wormwood-like Motherwort
Cross References
Trusted external identifiers retained for this final record.
Cas
24697-74-3
Herb
HBIN032907
Npass
NPC254053
Tcmid
12641
Tcmsp
MOL001445
Sym Map
SMIT01479SMIT03865
Tcm Id
132081681920277231603035
Pub Chem
161464
Tcmbank
TCMBANKIN000099TCMBANKIN053358
Etcm Ingredient
Leonurine
Itcmdb Generated
ITX-INGREDIENT-DC2168B90B5AITX-INGREDIENT-781750F85092
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45943
Jx
2.39538
Jy
2.57579
Bic
0.72755
Cic
1
Phi
7.47147
Sic
0.77575
Log D
0.97
Sc 0
22
Sc 1
22
Sc 2
28
Alog P
1.09
Chi 0
16.5352
Chi 1
10.4896
Chi 2
8.78995
In Ch I
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
Mol Wt
311.338
Pmi X
111.635
Cas Id
24697-74-3
Energy
16.06
Sc 3 C
6
Sc 3 P
33
Smiles
COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
Zagreb
100
Chi 3 C
1.3364
Chi 3 P
6.74256
Chi V 0
12.6407
Chi V 1
6.6922
Chi V 2
4.41285
Kappa 1
20.0454
Kappa 2
10.7143
Kappa 3
6.97887
Mol Log P
0.6197999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.842
Chi 3 Ch
0
Dipole X
-1.10903
Dipole Y
-9.68273
Dipole Z
0.00022
Iac Mean
1.661
In Ch Ikey
WNGSUWLDMZFYNZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.12449606
Suppress
1
Tcm Name
细叶益母草;益母草
Chi V 3 C
0.37092
Chi V 3 P
2.83522
Es Sum D O
11.948
Es Sum T N
0
E Adj Equ
250.17
E Adj Mag
325.212
Hba Count
4
Hbd Count
3
Iac Total
71.4232
Jurs Rasa
0.5345
Jurs Rncg
0.14023
Jurs Rncs
5.86007
Jurs Rpcg
0.29924
Jurs Rpcs
2.52966
Jurs Rpsa
0.46549
Jurs Sasa
544.05
Jurs Tasa
290.798
Jurs Tpsa
253.252
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
91.6769
Shadow Xz
51.3937
Shadow Yz
27.7073
Shadow Nu
5.28652
Tcm Name2
XI YE YI MU CAO;YI MU CAO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4850.mol2
Reference
4, 658, 5505, 5508
Chi V 3 Ch
0
Dipole Mag
9.74603
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.986
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.776
Es Sum Ss O
15.09
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.05
Kappa 2 Am
9.1065
Kappa 3 Am
5.73152
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.772
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.332
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.615
Es Sum S Ch3
2.761
Es Sum S Nh2
5.14
Es Sum S Nh3
0
Es Sum Ss Nh
2.661
Es Sum Sss N
0
Jurs Dpsa 1
-106.404
Jurs Dpsa 3
89.0548
Jurs Fnsa 1
0.59778
Jurs Fnsa 2
-1.51829
Jurs Fnsa 3
-0.13889
Jurs Fpsa 1
0.40221
Jurs Fpsa 2
0.3936
Jurs Fpsa 3
0.02479
Jurs Pnsa 1
325.227
Jurs Pnsa 2
-826.025
Jurs Pnsa 3
-75.5628
Jurs Ppsa 1
218.823
Jurs Ppsa 3
13.492
Jurs Wnsa 1
176.94
Jurs Wnsa 2
-449.399
Jurs Wnsa 3
-41.1099
Jurs Wpsa 1
119.05
Jurs Wpsa 3
7.34032
Num Pi Bonds
0
Tcm Name En
Siberian Motherwort;Wormwood-like Motherwort
Admet Psa 2 D
127.344
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
1.09
Admet Ext Ppb
-6.88251
Drug Likeness
0.278
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
3.9652
Shadow Xyfrac
0.51044
Shadow Xzfrac
0.84074
Shadow Yzfrac
0.81555
Strain Energy
18.99
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
311.148
Molecular Sasa
540.246
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9767
Shadow Ylength
9.99085
Shadow Zlength
3.40046
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
Molecular Savol
470.889
Molecule Weight
311.33|311.38
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.84466
Admet Solubility
-2.411
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N
Herb Alias Names
24697-74-34-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE4-Guanidino-n-butyl syringate4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoateSCM-198UNII-09Q5W34QDA09Q5W34QDALEONURINE [MI]Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
Minimized Energy
-2.93
Molecular Weight
311.150
Molecular Volume
245.93
Molecular Weight
311.33
Molecule Formula
C14H21N3O5
Num Macro Chains
0
Molecular Formula
C14H21N3O5
Molecular Formula
C14H21N3O5
Molecular Formula
C14H21N3O5
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1479.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
213.604
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.643
Admet Ext Hepatotoxic
-14.0331
Admet Unknown Alog P98
0
Molecular Surface Area
345.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
126.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.395
Admet Ext Ppb Applicability#Md
14.3696
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2014
Admet Ext Ppb Applicability#Mdpvalue
0.000018
Molecular Fractional Polar Surface Area
0.367
Admet Ext Hepatotoxic Applicability#Md
12.664
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000009
Quantitative Estimate Of Drug Likeness（Qed）
0.278