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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10974
- Core Entity Id
- 15363
- Source Entity Count
- 1
- Preferred Name
- Antiarolaldehyde
- Name En
- Pubchem Id
- 5319402
- Smiles Canonical
- COC1=C(C(=C(C(=C1)O)C=O)OC)OC
- Molecular Formula
- C10H12O5
- Molecular Weight
- 212.2010
- Inchikey
- UZKDLTZUNKKEGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O5/c1-13-8-4-7(12)6(5-11)9(14-2)10(8)15-3/h4-5,12H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C(C(=C1)O)C=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.2305
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7600
- Polar Surface Area
- 64.9900
- Molecular Volume
- 169.4400
- Alogp
- 1.2980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antiarolaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antiarolaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antiarolaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
antiarolaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-2,3,4-trimethoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-2,3,4-trimethoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
832-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
832-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022022554
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022022554
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL435626
Role
alias
Source
HERB_v2
Preferred
No
Name
STL435626
Role
alias
Source
itcmdb_public
Preferred
No
Name
桦木皮;红桦皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA MU PI;HONG HUA PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asian White Birch Bark;Japanese White Birch Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-hydroxy-2,3,4-trimethoxybenzaldehyde832-65-5AKOS022022554STL435626桦木皮;红桦皮HUA MU PI;HONG HUA PIAsian White Birch Bark;Japanese White Birch Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016306
Npass
NPC263717
Tcmid
1379
Tcm Id
216126742
Pub Chem
5319402
Tcmbank
TCMBANKIN015939TCMBANKIN050710
Etcm Ingredient
Antiarolaldehyde
Itcmdb Generated
ITX-INGREDIENT-BF1B28E428CFITX-INGREDIENT-5CA15BA502EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.13957
Jx
3.31037
Jy
3.5751
Bic
0.73908
Cic
0.76731
Phi
3.92865
Sic
0.80359
Log D
1.297
Sc 0
15
Sc 1
15
Sc 2
20
Alog P
1.298
Chi 0
11.4223
Chi 1
7.1886
Chi 2
5.59762
In Ch I
InChI=1S/C10H12O5/c1-13-8-4-7(12)6(5-11)9(14-2)10(8)15-3/h4-5,12H,1-3H3
Mol Wt
212.201
Pmi X
97.0517
Energy
33.16
Sc 3 C
5
Sc 3 P
28
Smiles
COC1=C(C(=C(C(=C1)O)C=O)OC)OC
Zagreb
70
Chi 3 C
0.81061
Chi 3 P
5.04941
Chi V 0
8.7349
Chi V 1
4.16245
Chi V 2
2.69597
Kappa 1
13.0667
Kappa 2
5.91499
Kappa 3
2.57142
Mol Log P
1.230499999999999
Sc 3 Ch
0
Alog P Mr
53.732
Chi 3 Ch
0
Dipole X
0.87916
Dipole Y
0.07966
Dipole Z
-0.00038
Iac Mean
1.50124
In Ch Ikey
UZKDLTZUNKKEGE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
桦木皮;红桦皮
Admet Bbb
-0.78
Chi V 3 C
0.2977
Chi V 3 P
1.96442
Es Sum D O
10.738
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
4
Hbd Count
1
Iac Total
40.5335
Jurs Rasa
0.70779
Jurs Rncg
0.21252
Jurs Rncs
9.60966
Jurs Rpcg
0.18997
Jurs Rpcs
5.46024
Jurs Rpsa
0.2922
Jurs Sasa
368.879
Jurs Tasa
261.09
Jurs Tpsa
107.789
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.2152
Shadow Xz
28.0522
Shadow Yz
25.4046
Shadow Nu
2.99408
Tcm Name2
HUA MU PI;HONG HUA PI
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/533.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.88276
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
9.507
Es Sum Ss O
14.999
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8028
Kappa 2 Am
4.99285
Kappa 3 Am
2.0513
Num Hdonors
1
Num Chains
5
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
1.296
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.566
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.496
Es Sum Dss C
0
Es Sum S Ch3
4.229
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
153.301
Jurs Dpsa 3
51.7604
Jurs Fnsa 1
0.2922
Jurs Fnsa 2
-0.49493
Jurs Fnsa 3
-0.09759
Jurs Fpsa 1
0.70779
Jurs Fpsa 2
0.57725
Jurs Fpsa 3
0.04273
Jurs Pnsa 1
107.789
Jurs Pnsa 2
-182.566
Jurs Pnsa 3
-35.998
Jurs Ppsa 1
261.09
Jurs Ppsa 3
15.7624
Jurs Wnsa 1
39.7611
Jurs Wnsa 2
-67.3448
Jurs Wnsa 3
-13.2789
Jurs Wpsa 1
96.3105
Jurs Wpsa 3
5.8144
Num Pi Bonds
0
Tcm Name En
Asian White Birch Bark;Japanese White Birch Bark
Admet Psa 2 D
64.906
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
3
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
5
Num H Donors
1
Admet Alog P98
1.298
Admet Ext Ppb
-2.786
Drug Likeness
0.76
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
3
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
1.99272
Shadow Xyfrac
0.64497
Shadow Xzfrac
0.81045
Shadow Yzfrac
0.80141
Strain Energy
23.71
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
212.068
Molecular Sasa
393.469
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1801
Shadow Ylength
9.32325
Shadow Zlength
3.40005
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)C=O)OC)OC
Molecular Savol
346.854
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30151
Admet Solubility
-1.738
Canonical Smiles
COC1=C(C(=C(C(=C1)O)C=O)OC)OC
Herb Alias Names
6-hydroxy-2,3,4-trimethoxybenzaldehyde832-65-5STL435626AKOS022022554
Minimized Energy
9.45
Molecular Weight
212.070
Molecular Volume
169.44
Molecular Weight
0
Num Macro Chains
0
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.354
Admet Ext Hepatotoxic
-2.43595
Admet Unknown Alog P98
0
Molecular Surface Area
234.54
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
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
9.62545
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2501
Admet Ext Ppb Applicability#Mdpvalue
0.966265
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
9.40726
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.267869
Quantitative Estimate Of Drug Likeness（Qed）
0.760