Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 1Experiment: 1Herb: 12Ingredient: 1Reference: 2Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36298
- Core Entity Id
- 43539
- Source Entity Count
- 1
- Preferred Name
- Vanillin
- Name En
- Pubchem Id
- 1183
- Smiles Canonical
- COC1=C(C=CC(=C1)C=O)O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- MWOOGOJBHIARFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C=O)O
- Cas Id
- Ob Score
- 51.9960
- Mol Logp
- 1.2133
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6480
- Polar Surface Area
- 46.5300
- Molecular Volume
- 117.3000
- Alogp
- 1.3300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-3-Methoxybenzaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vanillin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-Methoxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-3-methoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-methoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-3-methoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vanillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vanillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Melia azedarach L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Szechwan chinaberry bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
121-33-5
Role
alias
Source
HERB_v2
Preferred
No
Name
121-33-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-4-hydroxybenzaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Lioxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lioxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilla
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanilla
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanilline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanilline
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Vanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Vanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
vanillin
Role
alias
Source
TCMBank
Preferred
No
Name
vanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
vanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
18.驱虫药(9-9)
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
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
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-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxy-3-Methoxybenzaldehyde天麻川芎苦楝皮Gastrodia elataMelia azedarach LCHUAN XIONGSzechwan chinaberry bark121-33-53-Methoxy-4-hydroxybenzaldehyde3-methoxy-4-hydroxybenzaldehydLioxinVanillaVanillaldehydeVanillic aldehydeVanillinep-Vanillin12.平肝息风药(15-15)18.驱虫药(9-9)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinalliver-pacifying and wind-extinguishing medicinalworm-expelling medicinal1.活血止痛药(7-7)2.息风止痉药(8-8)blood-activating analgesic medicinalextinguish wind to arrest convulsions
Cross References
Trusted external identifiers retained for this final record.
Cas
121-33-5
Hit
C0479
Herb
HBIN008798HBIN010473HBIN047744
Npass
NPC180058NPC203719
Tcmid
223203002435059
Tcmsp
MOL000635
Sym Map
SMIT00063SMIT21505
Tcm Id
230
Pub Chem
1183
Tcmbank
TCMBANKIN038867TCMBANKIN057763TCMBANKIN057806TCMBANKIN061588
Drug Bank
DB10576
Itcmdb Generated
ITX-INGREDIENT-1D4CD6B789BBITX-INGREDIENT-23F06F58B812ITX-INGREDIENT-6EF05BABE396ITX-INGREDIENT-C797AC67CB2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.971172.99975
Jy
3.122723.15412
Bic
0.83893
Cic
0.18181
Phi
2.35542
Sic
0.94744
Log D
1.0551.319
Sc 0
11
Sc 1
11
Sc 2
14
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.33
Chi 0
8.26758
Chi 1
5.27438
Chi 2
4.23293
In Ch I
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Mol Wt
152.149
Pmi X
30.895638.20645.0977
Energy
14.4714.5615.16
Sc 3 C
3
Sc 3 P
17
Smiles
COC1=C(C=CC(=C1)C=O)OO([H])c(c([H])c([H])c1C([H])=O)c(OC([H])([H])[H])c1[H]c1(O[H])c(OC([H])([H])[H])c([H])c(C([H])=O)c([H])c1[H]c1([H])c(C([H])=O)c([H])c(O[H])c(OC([H])([H])[H])c1[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.60649
Chi 3 P
3.557283.5728
Chi V 0
6.07311
Chi V 1
3.09839
Chi V 2
2.04913
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
1.2133
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
40.806
Chi 3 Ch
0
Dipole X
-2.61911-2.637963.02599
Dipole Y
-0.23603-0.74543-0.88406
Dipole Z
-0.000790.000390.00046
Iac Mean
1.47135
In Ch Ikey
MWOOGOJBHIARFG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.99651.99600777
Suppress
0
Tcm Name
天麻川芎苦楝皮
Admet Bbb
-0.487
Chi V 3 C
0.2197
Chi V 3 P
1.338991.33986
Es Sum D O
10.20610.248
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
1
Iac Total
27.9557
Jurs Rasa
0.626720.628340.6304
Jurs Rncg
0.325970.32598
Jurs Rncs
15.508215.717
Jurs Rpcg
0.35996
Jurs Rpcs
12.693413.0412
Jurs Rpsa
0.369590.371650.37327
Jurs Sasa
303.282304.973305.99
Jurs Tasa
190.564191.772192.255
Jurs Tpsa
112.718114.218
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.937745.071545.084
Shadow Xz
24.520224.670528.376
Shadow Yz
18.680320.905122.1856
Shadow Nu
2.685353.031
Tcm Name2
Gastrodia elataMelia azedarach L
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/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-methoxybenzaldehyde.mol2/TCM_database/18.驱虫药(9-9)/苦楝皮/Melia azedarach L/3D/vanillin .mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Vanillin.mol2
Chi V 3 Ch
0
Dipole Mag
2.723112.782143.03519
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
9.0899.138
Es Sum Ss O
4.778
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
3.27476
Kappa 3 Am
1.63458
Num Hdonors
1
Num Chains
3
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
4.4124.468
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.7880.84
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.6650.696
Es Sum Dss C
0
Es Sum S Ch3
1.4341.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.8278-67.8448-69.4846
Jurs Dpsa 3
49.25449.444549.9824
Jurs Fnsa 1
0.609560.610860.61455
Jurs Fnsa 2
-0.66979-0.67121-0.67527
Jurs Fnsa 3
-0.13086-0.13124-0.13184
Jurs Fpsa 1
0.385440.389130.39043
Jurs Fpsa 2
0.160250.161780.16232
Jurs Fpsa 3
0.031160.031270.0315
Jurs Pnsa 1
185.9186.383186.917
Jurs Pnsa 2
-204.266-204.796-205.383
Jurs Pnsa 3
-39.8017-39.9062-40.3415
Jurs Ppsa 1
116.899119.072
Jurs Ppsa 3
9.45249.538329.64094
Jurs Wnsa 1
56.526756.694557.1947
Jurs Wnsa 2
-62.1111-62.2954-62.845
Jurs Wnsa 3
-12.0711-12.1703-12.3441
Jurs Wpsa 1
35.453236.313836.4349
Jurs Wpsa 3
2.866742.908922.95002
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGGastrodia elataSzechwan chinaberry bark
Level1 Name
12.平肝息风药(15-15)18.驱虫药(9-9)8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)2.息风止痉药(8-8)
Admet Psa 2 D
47.046
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
1
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
3
Num H Donors
1
Admet Alog P98
1.331
Admet Ext Ppb
-3.06825-3.41443
Drug Likeness
0.648
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
1
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.769521.779481.80069
Shadow Xyfrac
0.604980.614850.64046
Shadow Xzfrac
0.789850.794680.80982
Shadow Yzfrac
0.774690.797720.79945
Strain Energy
15.6815.6916.34
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
152.047
Molecular Sasa
321.098
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.30569.130399.13044
Shadow Ylength
7.0927.707488.16185
Shadow Zlength
3.400053.400063.40008
Level1 Name En
blood-activating and stasis-resolving medicinalliver-pacifying and wind-extinguishing medicinalworm-expelling medicinal
Level2 Name En
blood-activating analgesic medicinalextinguish wind to arrest convulsions
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)C=O)O
Molecular Savol
285.217
Molecule Weight
152.16
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.64038-5.33353
Admet Solubility
-1.445-1.449
Canonical Smiles
COC1=C(C=CC(=C1)C=O)O
Herb Alias Names
vanillin121-33-5VanillaldehydeVanillic aldehydep-VanillinLioxinVanilline3-Methoxy-4-hydroxybenzaldehydeVanilla
Minimized Energy
-1.13-1.18-1.21
Molecular Volume
117.3118.33119.7
Molecular Weight
152.147152.15 g/mol
Molecule Formula
C8H8O3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
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
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.285-1.287
Admet Ext Hepatotoxic
-11.9858-9.47015
Admet Unknown Alog P98
0
Molecular Surface Area
163.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
9.62603
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7859
Admet Ext Ppb Applicability#Mdpvalue
0.966204
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
8.32552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004652
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.779047