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Herb: 2Ingredient: 1Target: 17Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13139
- Core Entity Id
- 17773
- Source Entity Count
- 1
- Preferred Name
- Bufotenine
- Name En
- Pubchem Id
- 10257
- Smiles Canonical
- CN(C)CCC1=CNC2=C1C=C(C=C2)O
- Molecular Formula
- C12H16N2O
- Molecular Weight
- 204.2730
- Inchikey
- VTTONGPRPXSUTJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
- Isomeric Smiles
- CN(C)CCC1=CNC2=C1C=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9776
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8020
- Polar Surface Area
- 39.2600
- Molecular Volume
- 180.4100
- Alogp
- 2.2760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bufotenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bufotenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bufotenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bufotenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bufotenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
487-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
487-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bufotenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bufotenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cohoba
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cohoba
Role
alias
Source
HERB_v2
Preferred
No
Name
DM5-HT
Role
alias
Source
itcmdb_public
Preferred
No
Name
DM5-HT
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylserotonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylserotonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mappin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mappin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mappine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mappine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyl-5-hydroxytryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyl-5-hydroxytryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethylserotonin
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethylserotonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
芦竹根; 蟾蜍; 蟾酥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU ZHU GEN; CHAN CHU; CHAN SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Giantreed Rhizome; Toad; Toad Skin Secretion Cake
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
487-93-4BufoteninCohobaDM5-HTDimethylserotoninMappinMappineN,N-Dimethyl-5-hydroxytryptamineN,N-Dimethylserotonin芦竹根; 蟾蜍; 蟾酥LU ZHU GEN; CHAN CHU; CHAN SUGiantreed Rhizome; Toad; Toad Skin Secretion Cake
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018993
Npass
NPC171171
Tcmid
2726
Sym Map
SMIT22714
Tcm Id
6076
Pub Chem
10257
Tcmbank
TCMBANKIN010840TCMBANKIN052016
Drug Bank
DB01445
Etcm Ingredient
Bufotenine
Itcmdb Generated
ITX-INGREDIENT-B1EFE070EAA4ITX-INGREDIENT-BBA8EA944689ITX-INGREDIENT-FD7EBB792609
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.25183
Jy
2.32408
Bic
0.79841
Cic
0.39999
Phi
2.75223
Sic
0.89761
Log D
0.713
Sc 0
15
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
2.276
Chi 0
10.8365
Chi 1
7.1647
Chi 2
6.65078
In Ch I
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
Mol Wt
204.273
Pmi X
57.0114
Energy
39.81
Sc 3 C
5
Sc 3 P
27
Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)O
Zagreb
76
Chi 3 C
1.16633
Chi 3 P
4.93884
Chi V 0
9.11804
Chi V 1
5.10319
Chi V 2
4.09707
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.76543
Mol Log P
1.9776
Sc 3 Ch
0
Version
v2
Alog P Mr
62.135
Chi 3 Ch
0
Dipole X
0.93059
Dipole Y
1.66443
Dipole Z
0.05
Iac Mean
1.43743
In Ch Ikey
VTTONGPRPXSUTJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
芦竹根; 蟾蜍; 蟾酥
Admet Bbb
-0.071
Chi V 3 C
0.63716
Chi V 3 P
2.57936
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
0
Hbd Count
2
Iac Total
44.5605
Jurs Rasa
0.77299
Jurs Rncg
0.32478
Jurs Rncs
16.7735
Jurs Rpcg
0.72045
Jurs Rpcs
5.39423
Jurs Rpsa
0.227
Jurs Sasa
387.444
Jurs Tasa
299.492
Jurs Tpsa
87.9517
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
61.2332
Shadow Xz
38.9879
Shadow Yz
23.9153
Shadow Nu
2.83719
Tcm Name2
LU ZHU GEN; CHAN CHU; CHAN SU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/1002.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.90757
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
9.426
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2064
Kappa 2 Am
4.04486
Kappa 3 Am
2.19316
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
0
Es Count T N
0
Es Sum Aa Ch
7.447
Es Sum Aa Nh
3.209
Es Sum Aaa C
2.206
Es Sum Aas C
1.586
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
4.123
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.154
Jurs Dpsa 1
-321.749
Jurs Dpsa 3
34.7351
Jurs Fnsa 1
0.91521
Jurs Fnsa 2
-1.01689
Jurs Fnsa 3
-0.08768
Jurs Fpsa 1
0.08478
Jurs Fpsa 2
0.00847
Jurs Fpsa 3
0.00197
Jurs Pnsa 1
354.597
Jurs Pnsa 2
-393.986
Jurs Pnsa 3
-33.9693
Jurs Ppsa 1
32.8476
Jurs Ppsa 3
0.76577
Jurs Wnsa 1
137.386
Jurs Wnsa 2
-152.648
Jurs Wnsa 3
-13.1612
Jurs Wpsa 1
12.7266
Jurs Wpsa 3
0.29669
Num Pi Bonds
0
Tcm Name En
Giantreed Rhizome; Toad; Toad Skin Secretion Cake
Admet Psa 2 D
39.223
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.012
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
3
Num H Donors
2
Admet Alog P98
2.276
Admet Ext Ppb
-12.5202
Drug Likeness
0.802
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
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.51086
Shadow Xyfrac
0.62658
Shadow Xzfrac
0.71861
Shadow Yzfrac
0.69431
Strain Energy
19.94
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
204.126
Molecular Sasa
399.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4069
Shadow Ylength
7.87669
Shadow Zlength
4.37293
Admet Bbb Level
2
Isomeric Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)O
Molecular Savol
347.581
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85763
Admet Solubility
-2.775
Canonical Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)O
Herb Alias Names
BufoteninN,N-Dimethylserotonin487-93-4N,N-Dimethyl-5-hydroxytryptamineMappinMappineDimethylserotoninCohobaDM5-HT
Minimized Energy
19.87
Molecular Weight
204.130
Molecular Volume
180.41
Molecular Weight
204.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
68.5988
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.302
Admet Ext Hepatotoxic
-2.09418
Admet Unknown Alog P98
0
Molecular Surface Area
233.58
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
39.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.171
Admet Ext Ppb Applicability#Md
11.4158
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9392
Admet Ext Ppb Applicability#Mdpvalue
0.283577
Molecular Fractional Polar Surface Area
0.168
Admet Ext Hepatotoxic Applicability#Md
10.5105
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026107
Quantitative Estimate Of Drug Likeness（Qed）
0.802