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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20710
- Core Entity Id
- 26201
- Source Entity Count
- 1
- Preferred Name
- Indole-3-acetaldehyde
- Name En
- Pubchem Id
- 800
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CN2)CC=O
- Molecular Formula
- C10H9NO
- Molecular Weight
- 159.1880
- Inchikey
- WHOOUMGHGSPMGR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)CC=O
- Cas Id
- Ob Score
- Mol Logp
- 1.9093
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6670
- Polar Surface Area
- 32.8600
- Molecular Volume
- 120.3900
- Alogp
- 1.8100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indole-3-acetaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indole-3-acetaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Indole-3-acetaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
甘蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cabbage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1H-Indol-3-ylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indol-3-ylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-indole-3-acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-indole-3-acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1H-indol-3-yl)acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-indol-3-yl)acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(indol-3-yl)acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(indol-3-yl)acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2591-98-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2591-98-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Indoleacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
indol-3-ylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
indol-3-ylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
indole acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indole-3-acetalbehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
indole-3-acetalbehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
甘蓝GAN LANCabbage1H-Indol-3-ylacetaldehyde1H-indole-3-acetaldehyde2-(1H-indol-3-yl)acetaldehyde2-(indol-3-yl)acetaldehyde2591-98-2IndoleacetaldehydeTryptaldehydeindol-3-ylacetaldehydeindole acetaldehydeIndole-3-acetalbehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030112HBIN030111
Npass
NPC126427
Tcmid
1102431309
Pub Chem
800
Tcmbank
TCMBANKIN029723TCMBANKIN025625TCMBANKIN058376
Etcm Ingredient
Indole-3-acetalbehyde
Itcmdb Generated
ITX-INGREDIENT-C061542A098AITX-INGREDIENT-8AFF505433E6ITX-INGREDIENT-EA8017FD6457
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.57375
Jy
2.63062
Bic
0.71141
Cic
0.5629
Phi
1.6652
Sic
0.84298
Log D
1.81
Sc 0
12
Sc 1
13
Sc 2
17
Alog P
1.81
Chi 0
8.3889
Chi 1
5.91501
Chi 2
4.83449
In Ch I
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
Mol Wt
159.188
Pmi X
29.4478
Energy
40.28
Sc 3 C
3
Sc 3 P
23
Smiles
C1=CC=C2C(=C1)C(=CN2)CC=Oc1([H])c([H])c2c(n([H])c([H])c2C([H])([H])C([H])=O)c([H])c1[H]
Zagreb
60
Chi 3 C
0.46941
Chi 3 P
4.14108
Chi V 0
6.57945
Chi V 1
3.9022
Chi V 2
2.73028
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.70132
Mol Log P
1.9093
Sc 3 Ch
0
Alog P Mr
47.526
Chi 3 Ch
0
Dipole X
-0.57001
Dipole Y
-2.15294
Dipole Z
-0.00112
Iac Mean
1.4519
In Ch Ikey
WHOOUMGHGSPMGR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
甘蓝
Admet Bbb
-0.107
Chi V 3 C
0.24639
Chi V 3 P
1.97816
Es Sum D O
10.302
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
1
Iac Total
30.4901
Jurs Rasa
0.74412
Jurs Rncg
0.36767
Jurs Rncs
19.5398
Jurs Rpcg
0.68903
Jurs Rpcs
17.9734
Jurs Rpsa
0.25587
Jurs Sasa
317.112
Jurs Tasa
235.971
Jurs Tpsa
81.1404
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
47.7545
Shadow Xz
30.1036
Shadow Yz
18.1663
Shadow Nu
3.19852
Tcm Name2
GAN LAN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/11026.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.22711
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.09929
Kappa 2 Am
2.81471
Kappa 3 Am
1.14974
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.862
Es Sum Aa Nh
3.114
Es Sum Aaa C
2.235
Es Sum Aas C
1.07
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.926
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-194.416
Jurs Dpsa 3
35.6244
Jurs Fnsa 1
0.80654
Jurs Fnsa 2
-0.66466
Jurs Fnsa 3
-0.09891
Jurs Fpsa 1
0.19345
Jurs Fpsa 2
0.03479
Jurs Fpsa 3
0.01343
Jurs Pnsa 1
255.764
Jurs Pnsa 2
-210.769
Jurs Pnsa 3
-31.3653
Jurs Ppsa 1
61.3477
Jurs Ppsa 3
4.25909
Jurs Wnsa 1
81.1057
Jurs Wnsa 2
-66.8372
Jurs Wnsa 3
-9.9463
Jurs Wpsa 1
19.454
Jurs Wpsa 3
1.3506
Num Pi Bonds
0
Tcm Name En
Cabbage
Admet Psa 2 D
32.355
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.49
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
2
Num H Donors
1
Admet Alog P98
1.81
Admet Ext Ppb
-6.30215
Drug Likeness
0.667
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
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
0
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
1
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
2.15713
Shadow Xyfrac
0.63792
Shadow Xzfrac
0.81313
Shadow Yzfrac
0.77619
Strain Energy
19.87
Es Count Ss Ch2
1
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
159.068
Molecular Sasa
336.574
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8819
Shadow Ylength
6.87927
Shadow Zlength
3.40215
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CC=O
Molecular Savol
298.528
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.24144
Admet Solubility
-2.692
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC=O
Herb Alias Names
2-(1H-indol-3-yl)acetaldehyde2591-98-2Indoleacetaldehyde1H-indole-3-acetaldehydeindol-3-ylacetaldehydeTryptaldehyde1H-Indol-3-ylacetaldehyde2-(indol-3-yl)acetaldehydeindole acetaldehyde
Minimized Energy
20.41
Molecular Weight
159.070
Molecular Volume
120.39
Molecular Weight
159.185
Num Macro Chains
0
Molecular Formula
C10H9NO
Molecular Formula
C10H9NO
Molecular Formula
C10H9NO
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
64.8113
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.611
Admet Ext Hepatotoxic
-1.48231
Admet Unknown Alog P98
0
Molecular Surface Area
164.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
9.54454
Fda Maximum Daily Dose (Fdamdd)
0.484
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6199
Admet Ext Ppb Applicability#Mdpvalue
0.973946
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
10.85
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006568
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009877
Quantitative Estimate Of Drug Likeness（Qed）
0.667