ITCMDBv1
IngredientID 27773

N,N-Dimethyltryptamine methohydroxide

C13H20N2O

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Herb: 5Ingredient: 1Target: 2Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27773
Core Entity Id
34053
Source Entity Count
1
Preferred Name
N,n-dimethyltryptamine-methohydroxide
Name En
N,N-Dimethyltryptamine methohydroxide
Pubchem Id
5316903
Smiles Canonical
C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-]
Molecular Formula
C13H20N2O
Molecular Weight
220.3160
Inchikey
ZAJHMQQRPOQHBV-UHFFFAOYSA-M
Inchi
InChI=1S/C13H19N2.H2O/c1-15(2,3)9-8-11-10-14-13-7-5-4-6-12(11)13;/h4-7,10,14H,8-9H2,1-3H3;1H2/q+1;/p-1
Isomeric Smiles
C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-]
Cas Id
Ob Score
Mol Logp
2.2398
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.7920
Polar Surface Area
45.7900
Molecular Volume
194.4800
Alogp
0.2650

Names

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

Name
N,N-Dimethyltryptamine-methohydroxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N,n-dimethyltryptamine-methohydroxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N,n-dimethyltryptamine-methohydroxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n,n-dimethyltryptamine-methohydroxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芦竹根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU ZHU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Giantreed Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

芦竹根LU ZHU GENGiantreed Rhizome

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037147
Tcmid
6418
Pub Chem
5316903
Tcmbank
TCMBANKIN001263TCMBANKIN052017
Etcm Ingredient
N,N-Dimethyltryptamine-methohydroxide
Itcmdb Generated
ITX-INGREDIENT-5A5045093B71ITX-INGREDIENT-B693E1177C94

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.00623
Jx
2.16881
Jy
2.23196
Bic
0.68443
Cic
0.90065
Phi
2.52955
Sic
0.76947
Log D
0.265
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
0.265
Chi 0
10.8889
Chi 1
7.06146
Chi 2
7.14515
In Ch I
InChI=1S/C13H19N2.H2O/c1-15(2,3)9-8-11-10-14-13-7-5-4-6-12(11)13;/h4-7,10,14H,8-9H2,1-3H3;1H2/q+1;/p-1
Mol Wt
220.316
Pmi X
44.859
Energy
39.45
Sc 3 C
7
Sc 3 P
26
Smiles
C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-]
Zagreb
78
Chi 3 C
2.03007
Chi 3 P
4.74674
Chi V 0
9.74817
Chi V 1
5.41612
Chi V 2
5.12342
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.98224
Mol Log P
2.2398
Sc 3 Ch
0
Alog P Mr
64.04
Chi 3 Ch
0
Dipole X
-1.03493
Dipole Y
-8.90502
Dipole Z
0.47209
Iac Mean
1.23992
In Ch Ikey
ZAJHMQQRPOQHBV-UHFFFAOYSA-M
Is Chiral
0
Tcm Name
芦竹根
Admet Bbb
-0.033
Chi V 3 C
1.64229
Chi V 3 P
2.72688
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
1
Iac Total
42.1574
Jurs Rasa
0.92682
Jurs Rncg
0.50371
Jurs Rncs
14.3224
Jurs Rpcg
0.49648
Jurs Rpcs
0
Jurs Rpsa
0.07317
Jurs Sasa
388.549
Jurs Tasa
360.116
Jurs Tpsa
28.4334
Num Atoms
16
Num Bonds
16
Num Rings
2
Shadow Xy
57.2758
Shadow Xz
42.4608
Shadow Yz
25.7628
Shadow Nu
2.16623
Tcm Name2
LU ZHU GEN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2541.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
8.97737
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
10.245
Kappa 2 Am
3.70358
Kappa 3 Am
2.3921
Num Hdonors
1
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
0
Es Count T N
0
Es Sum Aa Ch
10.634
Es Sum Aa Nh
3.317
Es Sum Aaa C
2.611
Es Sum Aas C
1.429
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
Es Sum S Ch3
6.692
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-16.5986
Jurs Dpsa 3
19.6882
Jurs Fnsa 1
0.52135
Jurs Fnsa 2
-0.27387
Jurs Fnsa 3
-0.03952
Jurs Fpsa 1
0.47864
Jurs Fpsa 2
0.13252
Jurs Fpsa 3
0.01115
Jurs Pnsa 1
202.574
Jurs Pnsa 2
-106.409
Jurs Pnsa 3
-15.353
Jurs Ppsa 1
185.975
Jurs Ppsa 3
4.33518
Jurs Wnsa 1
78.7098
Jurs Wnsa 2
-41.3453
Jurs Wnsa 3
-5.96539
Jurs Wpsa 1
72.2605
Jurs Wpsa 3
1.68443
Num Pi Bonds
0
Tcm Name En
Giantreed Rhizome
Admet Psa 2 D
15.055
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
2.3
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
1.013
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.163
Admet Ext Ppb
-17.1205
Drug Likeness
0.792
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
0
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
1
Num Fragments
2
Num Hydrogens
20
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.56099
Shadow Xyfrac
0.66256
Shadow Xzfrac
0.62125
Shadow Yzfrac
0.64559
Strain Energy
19.73
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
1
Molecular Mass
220.158
Molecular Sasa
417.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1678
Shadow Ylength
7.10441
Shadow Zlength
5.61702
Admet Bbb Level
2
Isomeric Smiles
C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-]
Molecular Savol
363.757
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.739
Admet Solubility
-2.308
Canonical Smiles
C[N+](C)(C)CCC1=CNC2=CC=CC=C21.[OH-]
Minimized Energy
19.72
Molecular Weight
203.150
Molecular Volume
194.48
Molecular Weight
220.311
Num Macro Chains
0
Molecular Formula
C13H19N2+
Molecular Formula
C13H20N2O
Molecular Formula
C13H20N2O
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
27.3188
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.572
Admet Ext Hepatotoxic
-2.4407
Admet Unknown Alog P98
0
Molecular Surface Area
283.25
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
3
Molecular Polar Surface Area
45.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.065
Admet Ext Ppb Applicability#Md
10.1704
Fda Maximum Daily Dose (Fdamdd)
0.910
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6037
Admet Ext Ppb Applicability#Mdpvalue
0.85883
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
11.0498
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000768
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005284
Quantitative Estimate Of Drug Likeness（Qed）
0.737