Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 2Reference: 9Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6036
- Core Entity Id
- 9892
- Source Entity Count
- 1
- Preferred Name
- Kynurenine
- Name En
- Pubchem Id
- 846
- Smiles Canonical
- COc1cc(C(=O)O)ccc1O
- Molecular Formula
- C10H12N2O3
- Molecular Weight
- 168.1480
- Inchikey
- WKOLLVMJNQIZCI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
- Isomeric Smiles
- C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N
- Cas Id
- Ob Score
- 35.4720
- Mol Logp
- 0.2535
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4860
- Polar Surface Area
- 66.7500
- Molecular Volume
- 125.5300
- Alogp
- 1.2010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-3-Methoxy Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-Methoxy Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-3-methoxy benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-methoxy benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy-3-methoxy benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kynurenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kynurenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kynurenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vanillic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vanillic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanillic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vanillic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kynurenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北沙参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
天麻;茯苓;鸦胆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
草果;檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
葱白;玉米须
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI SHA SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rumex japonicus;Melia azedarach L;Clematis hexapetala;Prunus japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium fistulosum;Zea mays
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost;TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coastal Glehnia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gastrodia elata;Poria cocos;Brucea javanica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI;Szechwan chinaberry bark;Sargentodoxa cuneata;Chinese Clematis Root;Prunus japonica;BAI MAO GEN;SHI DI;Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+-)-Kynurenine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-Kynurenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
121-34-6
Role
alias
Source
TCMBank
Preferred
No
Name
121-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
121-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4-(2-aminophenyl)-4-oxobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Anthraniloyl-DL-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Anthraniloyl-DL-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Anthraniloylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Anthraniloylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
343-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
343-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-3-METHOXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXY-3-METHOXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3-methoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxybenzoic acidion
Role
alias
Source
TCMBank
Preferred
No
Name
6746-48-1
Role
alias
Source
TCMBank
Preferred
No
Name
94770_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2LVA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19542
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018089
Role
alias
Source
TCMBank
Preferred
No
Name
Acide vanillique
Role
alias
Source
TCMBank
Preferred
No
Name
Acide vanillique
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide vanillique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, 3-anthraniloyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, 3-anthraniloyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2208364
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C06672
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16632
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30816
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-02984
Role
alias
Source
TCMBank
Preferred
No
Name
DB02130
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-466-8
Role
alias
Source
TCMBank
Preferred
No
Name
H36001_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574833
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 674322
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3987
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic acid, 3-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008280
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156289
Role
alias
Source
TCMBank
Preferred
No
Name
VA (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillate
Role
alias
Source
TCMBank
Preferred
No
Name
Vanillate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillate
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
VanillicAcid
Role
alias
Source
itcmdb_public
Preferred
No
Name
W398802_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WKOLLVMJNQIZCI-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVR DQ CO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZB010900
Role
alias
Source
TCMBank
Preferred
No
Name
dl-Kynurenine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Kynurenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Anisic acid, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Anisic acid, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Anisic acid, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxy-m-methoxy-benzonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Vanillic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Vanillic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Vanillic acid
Role
alias
Source
TCMBank
Preferred
No
Name
rac Kynurenine
Role
alias
Source
HERB_v2
Preferred
No
Name
rac Kynurenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
vanillic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16);1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing;water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxy-3-Methoxy Benzoic AcidVanillic Acid北沙参天麻;茯苓;鸦胆子羊蹄草果;檀香葱白;玉米须BEI SHA SHENGastrodia elataRumex japonicus;Melia azedarach L;Clematis hexapetala;Prunus japonicaAllium fistulosum;Zea maysAmomum tsao-ko Crevost;TAN XIANGCoastal GlehniaGastrodia elata;Poria cocos;Brucea javanicaYANG TI;Szechwan chinaberry bark;Sargentodoxa cuneata;Chinese Clematis Root;Prunus japonica;BAI MAO GEN;SHI DI;Angelica sinensis(+-)-Kynurenine121-34-62-Amino-4-(2-aminophenyl)-4-oxobutanoic acid3-Anthraniloyl-DL-alanine3-Anthraniloylalanine3-Methoxy-4-hydroxybenzoic acid343-65-74-HYDROXY-3-METHOXYBENZOIC ACID4-Hydroxy-3-methoxybenzoate4-Hydroxy-3-methoxybenzoic acidion6746-48-194770_FLUKAAC1L2LVAAI3-19542AIDS-018089Acide vanilliqueAlanine, 3-anthraniloyl-BRN 2208364Benzoic acid, 4-hydroxy-3-methoxy-C06672CHEBI:16632CHEBI:30816CJ-02984DB02130EINECS 204-466-8H36001_ALDRICHInChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11MLS000574833NSC 674322NSC3987Protocatechuic acid, 3-methyl esterSBB008280SMR000156289VA (VAN)VanillateVanillicAcidW398802_ALDRICHWKOLLVMJNQIZCI-UHFFFAOYSA-MWLN: QVR DQ CO1ZB010900dl-Kynureninem-Anisic acid, 4-hydroxy-p-Hydroxy-m-methoxy-benzonic acidp-Vanillic acidrac Kynurenine1.解表药(28-28);4.利水渗湿药(27-27)12.平肝息风药(15-15)16.化湿药(9-9)7.止血药(25-26)dampness-resolving medicinalexterior-releasing medicinal;dampness-resolving medicinalhemostatic medicinalliver-pacifying and wind-extinguishing medicinal1.凉血止血药(8-9)1.发散风寒药(16-16);1.利水消肿药(11-11)2.息风止痉药(8-8)blood-cooling hemostatic medicinalextinguish wind to arrest convulsionswind-cold-dispersing;water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
121-34-6
Hit
C0171C0478
Herb
HBIN008799HBIN010476HBIN032453HBIN047738
Npass
NPC111888NPC227211
Tcmid
123942231623214312173228833674336753491736088376193796239001
Tcmsp
MOL000114
Sym Map
SMIT00015SMIT02616SMIT21504
Tcm Id
1213914190147971514016054174001740119238231250422504325044
Pub Chem
8468468
Tcmbank
TCMBANKIN034132TCMBANKIN037473TCMBANKIN053369TCMBANKIN053517TCMBANKIN057715TCMBANKIN057808TCMBANKIN061561
Drug Bank
DB02130
Etcm Ingredient
Kynurenine
Itcmdb Generated
ITX-INGREDIENT-1F855DD92CF1ITX-INGREDIENT-7FD2A8DFF4B0ITX-INGREDIENT-A23ACED0D4F3ITX-INGREDIENT-BA47B5475121ITX-INGREDIENT-CD951692E7F0ITX-INGREDIENT-DAB2BCD229B4ITX-INGREDIENT-E4C2ABA347DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
3.00017
Jy
3.178033.17804
Bic
0.8129
Cic
0.33333
Phi
2.54404
Sic
0.90701
Log D
-0.401
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.201
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.96276
In Ch I
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
Mol Wt
168.148208.217
Pmi X
46.594647.887147.887248.599848.6005
Energy
14.7414.7514.7614.7715.42
Sc 3 C
4
Sc 3 P
19
Smiles
C(O[H])(=O)c1c([H])c([H])c(O[H])c(OC([H])([H])[H])c1[H]C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NCOC1=C(C=CC(=C1)C(=O)O)Oc1(O[H])c(OC([H])([H])[H])c([H])c(C(O[H])=O)c([H])c1[H]c1([H])c(C(=O)O[H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]c1([H])c(C(O[H])=O)c([H])c(OC([H])([H])[H])c(O[H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.90236
Chi 3 P
3.87022
Chi V 0
6.44297
Chi V 1
3.25174
Chi V 2
2.19178
C Count
8
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
0.25350000000000031.099
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
40.973
Chi 3 Ch
0
Dipole X
-2.71541.928591.928812.713852.71392
Dipole Y
-0.02739-2.02567-2.025710.030630.03069
Dipole Z
-0.00018-0.00023-0.00037-0.000460.00035
Iac Mean
1.52192
In Ch Ikey
WKOLLVMJNQIZCI-UHFFFAOYSA-NYGPSJZOEDVAXAB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.47235.47235335.47235319
Suppress
01
Tcm Name
北沙参天麻;茯苓;鸦胆子羊蹄草果;檀香葱白;玉米须
Admet Bbb
-0.857
Chi V 3 C
0.25245
Chi V 3 P
1.42667
Es Sum D O
10.443
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
30.4386
Jurs Rasa
0.469210.469610.470080.47328
Jurs Rncg
0.25882
Jurs Rncs
12.313112.368612.5905
Jurs Rpcg
0.49269
Jurs Rpcs
4.759984.87898
Jurs Rpsa
0.526710.529910.530380.53078
Jurs Sasa
318.626318.868319.46321.12
Jurs Tasa
149.505149.746150.954151.195
Jurs Tpsa
168.265169.122170.166
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.310248.310348.345548.49448.4943
Shadow Xz
25.21725.217425.522125.522225.5559
Shadow Yz
21.516421.516521.754721.765821.7661
Shadow Nu
2.754342.754382.780542.78421
Tcm Name2
BEI SHA SHENGastrodia elataRumex japonicus;Melia azedarach L;Clematis hexapetala;Prunus japonica
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/葱白/structure/vanillic acid.mol2/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/4-hydroxy-3-methoxybenzoic acid.mol2/TCM_database/16.化湿药(9-9)/草果/Structure/vanillic acid.mol2/TCM_database/2007_3d_all/22332.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/4-hydroxy-3-methoxy benzoic acid.mol2
Reference
507, 1521, 2529, 4154, 4247, 4304, 4347, 4483, 4488, 4502, 4607, 4676, 4691, 4706, 4722, 5421, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.714032.71412.715532.796922.7971
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
17.657
Es Sum Ss O
4.722
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.86285
Kappa 2 Am
3.44455
Kappa 3 Am
1.89254
Num Hdonors
23
Num Chains
4
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
3.847
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.182
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.048
Es Sum S Ch3
1.361
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-133.134-133.376-135.145-135.417
Jurs Dpsa 3
60.252260.539460.543260.8437
Jurs Fnsa 1
0.708910.709130.710420.71194
Jurs Fnsa 2
-0.98108-0.98139-0.98317-0.98527
Jurs Fnsa 3
-0.16594-0.1669-0.16711-0.16722
Jurs Fpsa 1
0.288050.289570.290860.29108
Jurs Fpsa 2
0.169620.170510.171270.1714
Jurs Fpsa 3
0.022580.022670.022760.02278
Jurs Pnsa 1
225.88226.122227.439228.132
Jurs Pnsa 2
-312.597-312.932-314.754-315.714
Jurs Pnsa 3
-53.0085-53.2801-53.2839-53.592
Jurs Ppsa 1
92.021592.746192.9876
Jurs Ppsa 3
7.243747.251727.25928
Jurs Wnsa 1
71.971572.10372.657573.2578
Jurs Wnsa 2
-100.551-101.382-99.6018-99.7839
Jurs Wnsa 3
-16.9341-16.9765-16.9905-17.2095
Jurs Wpsa 1
29.397229.551329.573829.8602
Jurs Wpsa 3
2.3132.314082.314752.32867
Num Pi Bonds
0
Tcm Name En
Allium fistulosum;Zea maysAmomum tsao-ko Crevost;TAN XIANGCoastal GlehniaGastrodia elata;Poria cocos;Brucea javanicaYANG TI;Szechwan chinaberry bark;Sargentodoxa cuneata;Chinese Clematis Root;Prunus japonica;BAI MAO GEN;SHI DI;Angelica sinensis
Level1 Name
1.解表药(28-28);4.利水渗湿药(27-27)12.平肝息风药(15-15)16.化湿药(9-9)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)1.发散风寒药(16-16);1.利水消肿药(11-11)2.息风止痉药(8-8)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
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
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
1.201
Admet Ext Ppb
-4.19461
Drug Likeness
0.4860.693
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
34
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.908481.909791.90981.913581.9136
Shadow Xyfrac
0.638540.639220.63985
Shadow Xzfrac
0.791960.79398
Shadow Yzfrac
0.788610.794030.8
Strain Energy
16.116.1116.1216.1316.78
Es Count Ss Ch2
0
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
168.042
Molecular Sasa
328.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.364979.454059.454069.46656
Shadow Ylength
7.997868.024428.024478.062158.06216
Shadow Zlength
3.400023.400073.40008
Level1 Name En
dampness-resolving medicinalexterior-releasing medicinal;dampness-resolving medicinalhemostatic medicinalliver-pacifying and wind-extinguishing medicinal
Level2 Name En
blood-cooling hemostatic medicinalextinguish wind to arrest convulsionswind-cold-dispersing;water-draining and swelling-dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NCOC1=C(C=CC(=C1)C(=O)O)O
Molecular Savol
291.471
Molecule Weight
168.149|168.16
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07774
Admet Solubility
-1.164
Canonical Smiles
C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NCOC1=C(C=CC(=C1)C(=O)O)O
Herb Alias Names
Vanillic acid4-HYDROXY-3-METHOXYBENZOIC ACID121-34-6Acide vanilliquep-Vanillic acidBenzoic acid, 4-hydroxy-3-methoxy-3-Methoxy-4-hydroxybenzoic acidm-Anisic acid, 4-hydroxy-VanillateVanillicAcid
Minimized Energy
-1.36
Molecular Weight
208.080
Molecular Volume
125.53126.56126.9
Molecular Weight
168.147168.15 g/mol208.21 g/mol
Molecule Formula
C10H10O3|C8H8O4
Num Macro Chains
0
Molecular Formula
C10H12N2O3
Molecular Formula
C10H12N2O3C8H8O4
Molecular Formula
C10H12N2O3C8H8O4
Num Rotatable Bonds
24
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
15.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.173
Admet Ext Hepatotoxic
-5.2686
Admet Unknown Alog P98
0
Molecular Surface Area
174.47
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
66.7566.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
10.805210.8053
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1249
Admet Ext Ppb Applicability#Mdpvalue
0.5882030.588241
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.96879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002247
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.096248
Quantitative Estimate Of Drug Likeness（Qed）
0.486