ITCMDBv1
IngredientID 7039

5-hydroxy-l-tryptophan

C11H12N2O3

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Herb: 3Ingredient: 1Target: 13Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7039
Core Entity Id
11005
Source Entity Count
1
Preferred Name
5-hydroxy-l-tryptophan
Name En
Pubchem Id
439280
Smiles Canonical
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Molecular Formula
C11H12N2O3
Molecular Weight
220.2280
Inchikey
LDCYZAJDBXYCGN-VIFPVBQESA-N
Inchi
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Isomeric Smiles
C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
Cas Id
Ob Score
74.6290
Mol Logp
0.8279
Num H Donors
4
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6150
Polar Surface Area
99.3400
Molecular Volume
176.6400
Alogp
-1.5540

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
L-2-Amino-3-(5-Hydroxyindolyl)Propionic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-L-tryptophan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Hydroxy-L-tryptophan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-l-tryptophan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-l-tryptophan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-2-Amino-3-(5-Hydroxyindolyl)Propionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-2-Amino-3-(5-hydroxyindolyl)propionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-2-Amino-3-(5-hydroxyindolyl)propionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-2-amino-3-(5-hydroxyindolyl)propionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-2-amino-3-(5-hydroxyindolyl)propionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺痒黧豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI YANG LI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cowage Velvet-bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
107751_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4350-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4350-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4350-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-L-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-L-tryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-l-tryptophan
Role
alias
Source
TCMBank
Preferred
No
Name
56570_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C00643
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17780
Role
alias
Source
TCMBank
Preferred
No
Name
Cincofarm
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cincofarm
Role
alias
Source
HERB_v2
Preferred
No
Name
EU-0100627
Role
alias
Source
TCMBank
Preferred
No
Name
H9772_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
L-5-HTP
Role
alias
Source
TCMBank
Preferred
No
Name
L-5-Htp
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-5-Htp
Role
alias
Source
HERB_v2
Preferred
No
Name
L-5-Hydroxytryptophan
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-5-Hydroxytryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
Levothym
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levothym
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-H-9772
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000627
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015526-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091062-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091062-04
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyfan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyfan
Role
alias
Source
HERB_v2
Preferred
No
Name
Pretonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pretonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quietim
Role
alias
Source
HERB_v2
Preferred
No
Name
Quietim
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST048776
Role
alias
Source
TCMBank
Preferred
No
Name
oxitriptan
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxitriptan
Role
alias
Source
HERB_v2
Preferred
No
Name
Hrp
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
HRP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
0ZQ5SQ239Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
4350-07-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxytryptophan D-form
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-D-tryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
D-5-Hydroxytryptophan
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Tryptophan, 5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tryptophan, 5-hydroxy-, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0ZQ5SQ239Q
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

L-2-Amino-3-(5-Hydroxyindolyl)Propionic Acid刺痒黧豆CI YANG LI DOUCowage Velvet-bean(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid107751_ALDRICH4350-09-856570_FLUKAC00643CHEBI:17780CincofarmEU-0100627H9772_SIGMAL-5-HTPL-5-HydroxytryptophanLevothymLopac-H-9772Lopac0_000627NCGC00015526-01NCGC00091062-01NCGC00091062-04OxyfanPretonineQuietimST048776oxitriptanHrp(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid(2R)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid(R)-2-Amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid0ZQ5SQ239Q4350-07-65-Hydroxytryptophan D-form5-hydroxy-D-tryptophanD-5-HydroxytryptophanD-Tryptophan, 5-hydroxy-Tryptophan, 5-hydroxy-, D-UNII-0ZQ5SQ239Q

Cross References

Trusted external identifiers retained for this final record.

Cas
4350-09-84350-07-6
Herb
HBIN011695HBIN032461HBIN029581
Npass
NPC14765
Tcmid
10817
Tcmsp
MOL002746MOL003200
Sym Map
SMIT04935SMIT05317
Pub Chem
439280199528
Tcmbank
TCMBANKIN011702TCMBANKIN058424TCMBANKIN034666
Etcm Ingredient
5-Hydroxy-L-tryptophanL-2-Amino-3-(5-hydroxyindolyl)propionic acid
Itcmdb Generated
ITX-INGREDIENT-1968B65540A9ITX-INGREDIENT-D3EF91A4FA4DITX-INGREDIENT-ED926FEEBD46

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.625
Jx
2.30879
Jy
2.39532
Bic
0.80135
Cic
0.375
Phi
2.73917
Sic
0.90625
Log D
-1.556
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
-1.554
Chi 0
11.7067
Chi 1
7.57538
Chi 2
7.13659
In Ch I
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Mol Wt
220.228
Pmi X
66.2873
Energy
43.03
Sc 3 C
6
Sc 3 P
30
Smiles
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)Nc1(O[H])c([H])c(c(C([H])([H])[C@@]([H])(N([H])[H])C(O[H])=O)c([H])n2[H])c2c([H])c1[H]
Zagreb
82
Chi 3 C
1.32712
Chi 3 P
5.63664
Chi V 0
8.47388
Chi V 1
4.85053
Chi V 2
3.69265
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.83111
Mol Log P
0.8278999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.353
Chi 3 Ch
0
Dipole X
-1.10172
Dipole Y
-4.25737
Dipole Z
0.76401
Iac Mean
1.67063
In Ch Ikey
LDCYZAJDBXYCGN-VIFPVBQESA-N
Is Chiral
0
Ob Score
74.62974.6294085974.629409
Suppress
0
Tcm Name
刺痒黧豆
Admet Bbb
-1.459
Chi V 3 C
0.49149
Chi V 3 P
2.50803
Es Sum D O
10.643
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
1
Hbd Count
3
Iac Total
46.7777
Jurs Rasa
0.43573
Jurs Rncg
0.21527
Jurs Rncs
11.21
Jurs Rpcg
0.58736
Jurs Rpcs
4.3978
Jurs Rpsa
0.56426
Jurs Sasa
387.452
Jurs Tasa
168.827
Jurs Tpsa
218.625
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
61.8083
Shadow Xz
37.9163
Shadow Yz
23.6993
Shadow Nu
2.85855
Tcm Name2
CI YANG LI DOU
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4203.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.46347
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
18.077
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8155
Kappa 2 Am
4.05223
Kappa 3 Am
2.13844
Num Hdonors
4
Num Chains
4
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
6.613
Es Sum Aa Nh
3
Es Sum Aaa C
1.654
Es Sum Aas C
0.942
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.033
Es Sum S Ch3
0
Es Sum S Nh2
5.46
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-321.274
Jurs Dpsa 3
73.4481
Jurs Fnsa 1
0.91459
Jurs Fnsa 2
-1.5333
Jurs Fnsa 3
-0.17976
Jurs Fpsa 1
0.0854
Jurs Fpsa 2
0.04006
Jurs Fpsa 3
0.00981
Jurs Pnsa 1
354.363
Jurs Pnsa 2
-594.078
Jurs Pnsa 3
-69.6471
Jurs Ppsa 1
33.0891
Jurs Ppsa 3
3.80102
Jurs Wnsa 1
137.298
Jurs Wnsa 2
-230.177
Jurs Wnsa 3
-26.9849
Jurs Wpsa 1
12.8204
Jurs Wpsa 3
1.47271
Num Pi Bonds
0
Tcm Name En
Cowage Velvet-bean
Admet Psa 2 D
100.526
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.234
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.93
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
0.925
Admet Ext Ppb
-11.431
Drug Likeness
0.615
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
0
Es Count S Nh2
1
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
12
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.74255
Shadow Xyfrac
0.63346
Shadow Xzfrac
0.71334
Shadow Yzfrac
0.69431
Strain Energy
21.12
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
220.085
Molecular Sasa
388.725
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3264
Shadow Ylength
7.91563
Shadow Zlength
4.31212
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
Molecular Savol
342.711
Molecule Weight
220.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.46407
Admet Solubility
-1.827
Canonical Smiles
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
Herb Alias Names
L-5-Hydroxytryptophanoxitriptan4350-09-8LevothymCincofarmPretonineL-5-HtpOxyfanQuietim
Minimized Energy
21.91
Molecular Weight
220.080
Molecular Volume
176.64
Molecular Weight
220.22 g/mol220.225
Num Macro Chains
0
Molecular Formula
C11H12N2O3
Molecular Formula
C11H12N2O3
Molecular Formula
C11H12N2O3
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
188.346
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.129
Admet Ext Hepatotoxic
-6.42602
Admet Unknown Alog P98
0
Molecular Surface Area
220.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
99.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.484
Admet Ext Ppb Applicability#Md
12.4276
Fda Maximum Daily Dose (Fdamdd)
0.120
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8431
Admet Ext Ppb Applicability#Mdpvalue
0.032732
Molecular Fractional Polar Surface Area
0.451
Admet Ext Hepatotoxic Applicability#Md
10.6397
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018283
Quantitative Estimate Of Drug Likeness（Qed）
0.615