Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 7Herb: 12Ingredient: 1Reference: 5Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25790
- Core Entity Id
- 31861
- Source Entity Count
- 1
- Preferred Name
- Melatonin
- Name En
- Pubchem Id
- 896
- Smiles Canonical
- CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
- Molecular Formula
- C13H16N2O2
- Molecular Weight
- 232.2830
- Inchikey
- DRLFMBDRBRZALE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
- Isomeric Smiles
- CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
- Cas Id
- 73-31-4
- Ob Score
- 52.9610
- Mol Logp
- 1.8551
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8450
- Polar Surface Area
- 54.1200
- Molecular Volume
- 189.3300
- Alogp
- 1.5550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melatonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Melatonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melatonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melatonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
melatonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
melatonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Methoxy-N-acetyltryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-N-acetyltryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
73-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
73-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Circadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Circadin
Role
alias
Source
HERB_v2
Preferred
No
Name
Melatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melatol
Role
alias
Source
HERB_v2
Preferred
No
Name
Melatonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Melatonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melovine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melovine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Acetyl-5-methoxytryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Acetyl-5-methoxytryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Methoxy-N-acetyltryptamine73-31-4CircadinMelatolMelatonineMelovineN-Acetyl-5-methoxytryptamineN-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide
Cross References
Trusted external identifiers retained for this final record.
Cas
73-31-4
Hit
C0210
Herb
HBIN034657
Npass
NPC307963
Tcmsp
MOL001431
Sym Map
SMIT03857
Tcm Id
142961460716863
Pub Chem
896
Tcmbank
TCMBANKIN046723
Etcm Ingredient
melatonin
Itcmdb Generated
ITX-INGREDIENT-0826CC45BED8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.12172
Jy
2.20693
Bic
0.81451
Cic
0.35294
Phi
3.44141
Sic
0.91365
Log D
1.555
Sc 0
17
Sc 1
18
Sc 2
24
Type
Other ingredients
Alog P
1.555
Chi 0
12.2507
Chi 1
8.2027
Chi 2
7.17344
In Ch I
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Mol Wt
232.283
Pmi X
61.4689
Cas Id
73-31-4
Energy
40.42
Sc 3 C
5
Sc 3 P
30
Smiles
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Zagreb
84
37 Flag
37
Chi 3 C
1.08178
Chi 3 P
5.60418
Chi V 0
10.0401
Chi V 1
5.58898
Chi V 2
3.95839
C Count
13
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.48444
Mol Log P
1.8551
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.279
Chi 3 Ch
0
Dipole X
-2.89887
Dipole Y
-2.03829
Dipole Z
0.0012
Iac Mean
1.52603
In Ch Ikey
DRLFMBDRBRZALE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.96152.96146652.96146623
Suppress
0
Admet Bbb
-0.529
Chi V 3 C
0.4165
Chi V 3 P
2.74287
Es Sum D O
10.797
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
50.3593
Jurs Rasa
0.72063
Jurs Rncg
0.25819
Jurs Rncs
6.08622
Jurs Rpcg
0.54882
Jurs Rpcs
5.16966
Jurs Rpsa
0.27936
Jurs Sasa
429.672
Jurs Tasa
309.637
Jurs Tpsa
120.036
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
69.1269
Shadow Xz
42.4421
Shadow Yz
20.1532
Shadow Nu
4.38112
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/益母草/Structures/melatonin.mol2
Chi V 3 Ch
0
Dipole Mag
3.54373
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
5.205
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6689
Kappa 2 Am
5.01368
Kappa 3 Am
2.65338
Num Hdonors
2
Num Chains
3
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
7.91
Es Sum Aa Nh
3.209
Es Sum Aaa C
2.234
Es Sum Aas C
2.033
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.002
Es Sum S Ch3
3.183
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.793
Es Sum Sss N
0
Jurs Dpsa 1
-86.222
Jurs Dpsa 3
42.5849
Jurs Fnsa 1
0.60033
Jurs Fnsa 2
-0.81223
Jurs Fnsa 3
-0.08408
Jurs Fpsa 1
0.39966
Jurs Fpsa 2
0.15186
Jurs Fpsa 3
0.01503
Jurs Pnsa 1
257.947
Jurs Pnsa 2
-348.989
Jurs Pnsa 3
-36.1245
Jurs Ppsa 1
171.725
Jurs Ppsa 3
6.46051
Jurs Wnsa 1
110.833
Jurs Wnsa 2
-149.951
Jurs Wnsa 3
-15.5217
Jurs Wpsa 1
73.7855
Jurs Wpsa 3
2.7759
Num Pi Bonds
0
Admet Psa 2 D
54.096
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.464
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
1.555
Admet Ext Ppb
-5.40078
Drug Likeness
0.845
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.96534
Shadow Xyfrac
0.61122
Shadow Xzfrac
0.83555
Shadow Yzfrac
0.7807
Strain Energy
20.78
Es Count Ss Ch2
2
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
232.121
Molecular Sasa
436.969
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9178
Shadow Ylength
7.58123
Shadow Zlength
3.405
Admet Bbb Level
3
Isomeric Smiles
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Savol
381.847
Molecule Weight
232.31
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.40544
Admet Solubility
-2.573
Canonical Smiles
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Herb Alias Names
73-31-4MelatonineN-Acetyl-5-methoxytryptamineCircadinN-[2-(5-Methoxy-1H-indol-3-yl)ethyl]acetamide5-Methoxy-N-acetyltryptamineN-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamideMelatolMelovine
Minimized Energy
19.64
Molecular Weight
232.120
Molecular Volume
189.33
Molecular Weight
232.28
Num Macro Chains
0
Molecular Formula
C13H16N2O2
Molecular Formula
C13H16N2O2
Molecular Formula
C13H16N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
85.9293
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.336
Admet Ext Hepatotoxic
-4.25748
Admet Unknown Alog P98
0
Molecular Surface Area
254.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
54.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
11.6225
Fda Maximum Daily Dose (Fdamdd)
0.906
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7931
Admet Ext Ppb Applicability#Mdpvalue
0.201466
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
11.6245
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.032264
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000707
Quantitative Estimate Of Drug Likeness（Qed）
0.845