Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23080
- Core Entity Id
- 28842
- Source Entity Count
- 1
- Preferred Name
- Isovanillin
- Name En
- Pubchem Id
- 12127
- Smiles Canonical
- COc1ccc(C=O)cc1O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- JVTZFYYHCGSXJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C=O)O
- Cas Id
- 621-59-0
- Ob Score
- 31.0060
- 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
Isovanillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isovanillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isovanillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovanillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
孔石莼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KONG SHI CHUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pertusate Ulva Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Hydroxy-4-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-4-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-p-anisaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-p-anisaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyanisaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyanisaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Formylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Formylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
621-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
621-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3-hydroxy-4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3-hydroxy-4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovanicaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Isovanicaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovanilline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovanilline
Role
alias
Source
HERB_v2
Preferred
No
Name
143685_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
21I590
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-4-anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-4-methoxybenzaldehyde, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-para-anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01764 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-3-hydroxy-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-3-oxidanyl-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-5-hydroxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4A9N90H9X6
Role
alias
Source
TCMBank
Preferred
No
Name
59927_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
59940_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A833619
Role
alias
Source
TCMBank
Preferred
No
Name
AB1002458
Role
alias
Source
TCMBank
Preferred
No
Name
AC-541
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1YWO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q469E
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209n07
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-16240
Role
alias
Source
TCMBank
Preferred
No
Name
AK-26987
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120260
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15747
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-34085
Role
alias
Source
TCMBank
Preferred
No
Name
BBL023550
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2245
Role
alias
Source
TCMBank
Preferred
No
Name
BC204204
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240367
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600677
Role
alias
Source
TCMBank
Preferred
No
Name
BG01499429
Role
alias
Source
TCMBank
Preferred
No
Name
BR-26987
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1073021
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-621-59-0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL275563
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-02189
Role
alias
Source
TCMBank
Preferred
No
Name
CM13992
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W009023
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2F4630
Role
alias
Source
TCMBank
Preferred
No
Name
D0E9CD
Role
alias
Source
TCMBank
Preferred
No
Name
DB-010058
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_29383
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_49423
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_83498
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7049423
Role
alias
Source
TCMBank
Preferred
No
Name
EBD684885
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-694-9
Role
alias
Source
TCMBank
Preferred
No
Name
F1995-0251
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0615821
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0615853
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2194I16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3348H19
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0153
Role
alias
Source
TCMBank
Preferred
No
Name
I0519
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Isovanillin, >=95.0%
Role
alias
Source
TCMBank
Preferred
No
Name
JVTZFYYHCGSXJV-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KB-32136
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000002MN
Role
alias
Source
TCMBank
Preferred
No
Name
KSC354M3B
Role
alias
Source
TCMBank
Preferred
No
Name
LS-25072
Role
alias
Source
TCMBank
Preferred
No
Name
LS10550
Role
alias
Source
TCMBank
Preferred
No
Name
M-6105
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7646011311
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003369
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574853
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-146-016
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247609-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260404-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_001085
Role
alias
Source
TCMBank
Preferred
No
Name
NSC82996
Role
alias
Source
TCMBank
Preferred
No
Name
Oxy-3 methoxy-4 benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Oxy-3 methoxy-4 benzaldehyde [French]
Role
alias
Source
TCMBank
Preferred
No
Name
PS-4589
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem7770
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100718
Role
alias
Source
TCMBank
Preferred
No
Name
RP21587
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-060637
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008245
Role
alias
Source
TCMBank
Preferred
No
Name
SC-05820
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL70256
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156287
Role
alias
Source
TCMBank
Preferred
No
Name
ST24022906
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213460
Role
alias
Source
TCMBank
Preferred
No
Name
STK400134
Role
alias
Source
TCMBank
Preferred
No
Name
TC-060637
Role
alias
Source
TCMBank
Preferred
No
Name
TL8004050
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0093875
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202858
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4A9N90H9X6
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR CQ DO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZB008229
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00164617
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC164617
Role
alias
Source
TCMBank
Preferred
No
Name
isovanilin
Role
alias
Source
TCMBank
Preferred
No
Name
isovaniline
Role
alias
Source
TCMBank
Preferred
No
Name
isovanillin
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
p-Anisaldehyde, 3-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
孔石莼KONG SHI CHUNPertusate Ulva Frond3-Hydroxy-4-methoxybenzaldehyde3-Hydroxy-p-anisaldehyde3-Hydroxyanisaldehyde5-Formylguaiacol621-59-0Benzaldehyde, 3-hydroxy-4-methoxy-IsovanicalineIsovanilline143685_ALDRICH21I5903-Hydroxy-4-anisaldehyde3-Hydroxy-4-methoxybenzaldehyde, 99%3-Hydroxy-para-anisaldehyde4-08-00-01764 (Beilstein Handbook Reference)4-Methoxy-3-hydroxy-benzaldehyde4-methoxy-3-oxidanyl-benzaldehyde4-methoxy-5-hydroxybenzaldehyde4A9N90H9X659927_FLUKA59940_FLUKAA833619AB1002458AC-541AC1L1YWOAC1Q469EACMC-209n07AJ-16240AK-26987AKOS000120260AN-15747ANW-34085BBL023550BB_NC-2245BC204204BDBM50240367BG00600677BG01499429BR-26987BRN 1073021CAS-621-59-0CHEMBL275563CJ-02189CM13992CS-W009023CTK2F4630D0E9CDDB-010058DSSTox_CID_29383DSSTox_GSID_49423DSSTox_RID_83498DTXSID7049423EBD684885EINECS 210-694-9F1995-0251FT-0615821FT-0615853HMS2194I16HMS3348H19I01-0153I0519InChI=1/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1HIsovanillin, >=95.0%JVTZFYYHCGSXJV-UHFFFAOYSA-NKB-32136KS-000002MNKSC354M3BLS-25072LS10550M-6105MCULE-7646011311MFCD00003369MLS000574853MolPort-000-146-016NCGC00247609-01NCGC00260404-01NCIOpen2_001085NSC82996Oxy-3 methoxy-4 benzaldehydeOxy-3 methoxy-4 benzaldehyde [French]PS-4589PubChem7770Q-100718RP21587RTC-060637SBB008245SC-05820SCHEMBL70256SMR000156287ST24022906ST50213460STK400134TC-060637TL8004050TRA0093875Tox21_202858UNII-4A9N90H9X6WLN: VHR CQ DO1ZB008229ZINC00164617ZINC164617isovanilinisovanilinep-Anisaldehyde, 3-hydroxy-p-Anisaldehyde, 3-hydroxy- (8CI)
Cross References
Trusted external identifiers retained for this final record.
Cas
621-59-0
Herb
HBIN031340HBIN008665
Npass
NPC117237
Tcmid
1176437142
Tcmsp
MOL001867
Sym Map
SMIT04220SMIT16099
Tcm Id
11330113312022823055
Pub Chem
12127
Tcmbank
TCMBANKIN054812TCMBANKIN061473
Itcmdb Generated
ITX-INGREDIENT-54899590E0BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.97117
Jy
3.12272
Bic
0.83893
Cic
0.18181
Phi
2.35542
Sic
0.94744
Log D
1.319
Sc 0
11
Sc 1
11
Sc 2
14
Alog P
1.33
Chi 0
8.26758
Chi 1
5.27438
Chi 2
4.23293
In Ch I
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Mol Wt
152.149
Pmi X
30.8961
Cas Id
621-59-0
Energy
14.56
Sc 3 C
3
Sc 3 P
17
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(C(=O)[H])c([H])c1O[H]
Zagreb
50
Chi 3 C
0.60649
Chi 3 P
3.55728
Chi V 0
6.07311
Chi V 1
3.09839
Chi V 2
2.04913
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
1.2133
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.806
Chi 3 Ch
0
Dipole X
-1.71745
Dipole Y
-2.50257
Dipole Z
-0.0001
Iac Mean
1.47135
In Ch Ikey
JVTZFYYHCGSXJV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.00631.00630395
Suppress
1
Tcm Name
孔石莼
Admet Bbb
-0.487
Chi V 3 C
0.2197
Chi V 3 P
1.33899
Es Sum D O
10.206
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
0.62566
Jurs Rncg
0.32597
Jurs Rncs
15.5773
Jurs Rpcg
0.35996
Jurs Rpcs
12.6935
Jurs Rpsa
0.37433
Jurs Sasa
302.261
Jurs Tasa
189.115
Jurs Tpsa
113.146
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.9379
Shadow Xz
28.3764
Shadow Yz
18.6806
Shadow Nu
3.03097
Tcm Name2
KONG SHI CHUN
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4564.mol2
Reference
6, 660, 6660
Chi V 3 Ch
0
Dipole Mag
3.0352
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
9.138
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
4.468
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.788
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.665
Es Sum Dss C
0
Es Sum S Ch3
1.453
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-68.464
Jurs Dpsa 3
49.3479
Jurs Fnsa 1
0.61325
Jurs Fnsa 2
-0.67384
Jurs Fnsa 3
-0.13213
Jurs Fpsa 1
0.38674
Jurs Fpsa 2
0.16079
Jurs Fpsa 3
0.03113
Jurs Pnsa 1
185.363
Jurs Pnsa 2
-203.675
Jurs Pnsa 3
-39.9377
Jurs Ppsa 1
116.899
Jurs Ppsa 3
9.41019
Jurs Wnsa 1
56.028
Jurs Wnsa 2
-61.563
Jurs Wnsa 3
-12.0716
Jurs Wpsa 1
35.334
Jurs Wpsa 3
2.84433
Num Pi Bonds
0
Tcm Name En
Pertusate Ulva Frond
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
-3.41443
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
1.8007
Shadow Xyfrac
0.61485
Shadow Xzfrac
0.80982
Shadow Yzfrac
0.77469
Strain Energy
15.69
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
10.3056
Shadow Ylength
7.09202
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=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
-5.33353
Admet Solubility
-1.445
Canonical Smiles
COC1=C(C=C(C=C1)C=O)O
Herb Alias Names
3-Hydroxy-4-methoxybenzaldehyde621-59-0Isovanilline3-Hydroxy-p-anisaldehyde5-FormylguaiacolBenzaldehyde, 3-hydroxy-4-methoxy-3-Hydroxyanisaldehyde3-Hydroxy-4-methoxy-benzaldehydeIsovanicaline
Minimized Energy
-1.13
Molecular Volume
117.3
Molecular Weight
152.147
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
Link Ingredient Id
4220.0
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
Admet Ext Hepatotoxic
-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