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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16295
- Core Entity Id
- 21282
- Source Entity Count
- 1
- Preferred Name
- Cathinone
- Name En
- Pubchem Id
- 62258
- Smiles Canonical
- CC(C(=O)C1=CC=CC=C1)N
- Molecular Formula
- C9H11NO
- Molecular Weight
- 149.1930
- Inchikey
- PUAQLLVFLMYYJJ-ZETCQYMHSA-N
- Inchi
- InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)C1=CC=CC=C1)N
- Cas Id
- Ob Score
- Mol Logp
- 1.2165
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6420
- Polar Surface Area
- 43.0900
- Molecular Volume
- 127.2500
- Alogp
- 1.0920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cathinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cathinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-Cathinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-cathinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-cathinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
d-cathinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Cathinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-1-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-1-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
71031-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
71031-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cathinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathinone [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cathinone [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathinonum
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathinonum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catinona
Role
alias
Source
HERB_v2
Preferred
No
Name
Catinona
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norephedrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Norephedrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cathinone
Role
alias
Source
TCMBank
Preferred
No
Name
d-Cathinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Cathinone
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Cathinone
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Cathinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ephedran e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ephedran e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+/-)-Cathinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 2-amino-1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-1-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-2-methylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminopropiophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-1-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5265-18-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cathinine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Aminopropiophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Cathinone
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Cathino+J2:S2ne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
巧茶; 克氏美登木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO CHA; KE SHI MEI DENG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Khat; Krukov Mayten*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-cathinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
麻黄根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra sinica Stapf
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ephedra Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.固表止汗(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
anhidrotic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
D-Cathinone(-)-Cathinone(2S)-2-amino-1-phenylpropan-1-one71031-15-7Cathinone [INN]CathinonumCatinonaNorephedronel-CathinoneEphedran e(+/-)-Cathinone1-Propanone, 2-amino-1-phenyl-2-Amino-1-phenyl-1-propanone2-Amino-2-methylacetophenone2-Aminopropiophenone2-amino-1-phenylpropan-1-one5265-18-9Cathininealpha-Aminopropiophenonedl-CathinoneD-Cathino+J2:S2ne巧茶; 克氏美登木QIAO CHA; KE SHI MEI DENG MUKhat; Krukov Mayten*(S)-cathinone麻黄根Ephedra sinica StapfEphedra Root14.收涩药(17-17)astringent medicinal1.固表止汗(3-3)anhidrotic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019963HBIN022825HBIN025237
Npass
NPC246757NPC95039NPC291070
Tcmid
3327
Tcm Id
2453820683
Pub Chem
62258107786
Tcmbank
TCMBANKIN059063TCMBANKIN004955TCMBANKIN052281TCMBANKIN026188
Etcm Ingredient
D-Cathinone(S)-cathinone
Itcmdb Generated
ITX-INGREDIENT-9279F6CA3CBBITX-INGREDIENT-B3902608DC28ITX-INGREDIENT-82DEDF69C436ITX-INGREDIENT-86C307E13964
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.81149
Jy
2.87466
Bic
0.68175
Cic
0.79589
Phi
2.38744
Sic
0.76993
Log D
0.611
Sc 0
11
Sc 1
11
Sc 2
14
Alog P
1.092
Chi 0
8.26758
Chi 1
5.21521
Chi 2
4.50122
In Ch I
InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1
Mol Wt
149.193
Pmi X
29.1817
Energy
15.74
Sc 3 C
3
Sc 3 P
16
Smiles
CC(C(=O)C1=CC=CC=C1)N
Zagreb
50
37 Flag
37
Chi 3 C
0.69245
Chi 3 P
3.44496
Chi V 0
6.44969
Chi V 1
3.56416
Chi V 2
2.51895
C Count
9
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
1.2165
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
44.313
Chi 3 Ch
0
Dipole X
-0.38117
Dipole Y
-1.49868
Dipole Z
0.3907
Iac Mean
1.43292
In Ch Ikey
PUAQLLVFLMYYJJ-ZETCQYMHSA-N
Is Chiral
0
Tcm Name
巧茶;
克氏美登木
Admet Bbb
-0.51
Chi V 3 C
0.30892
Chi V 3 P
1.47187
Es Sum D O
11.219
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
1
Iac Total
31.5244
Jurs Rasa
0.75715
Jurs Rncg
0.34039
Jurs Rncs
13.5501
Jurs Rpcg
0.67864
Jurs Rpcs
4.26164
Jurs Rpsa
0.24284
Jurs Sasa
306.87
Jurs Tasa
232.348
Jurs Tpsa
74.5221
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.6484
Shadow Xz
29.9859
Shadow Yz
19.1755
Shadow Nu
2.45677
Tcm Name2
QIAO CHA;
KE SHI MEI DENG MU
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1259.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.59497
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
7.95152
Kappa 2 Am
3.30275
Kappa 3 Am
1.88309
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.069
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.682
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.009
Es Sum S Ch3
1.689
Es Sum S Nh2
5.418
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-254.701
Jurs Dpsa 3
36.3194
Jurs Fnsa 1
0.91499
Jurs Fnsa 2
-0.864
Jurs Fnsa 3
-0.11124
Jurs Fpsa 1
0.085
Jurs Fpsa 2
0.02238
Jurs Fpsa 3
0.00711
Jurs Pnsa 1
280.785
Jurs Pnsa 2
-265.135
Jurs Pnsa 3
-34.1351
Jurs Ppsa 1
26.0848
Jurs Ppsa 3
2.1843
Jurs Wnsa 1
86.1647
Jurs Wnsa 2
-81.3621
Jurs Wnsa 3
-10.4751
Jurs Wpsa 1
8.00465
Jurs Wpsa 3
0.67029
Num Pi Bonds
0
Tcm Name En
Khat;
Krukov Mayten*
Level1 Name
14.收涩药(17-17)
Level2 Name
1.固表止汗(3-3)
Admet Psa 2 D
43.84
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.406
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
1.092
Admet Ext Ppb
-3.39275
Drug Likeness
0.642
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.87481
Shadow Xyfrac
0.68941
Shadow Xzfrac
0.73809
Shadow Yzfrac
0.71148
Strain Energy
15.65
Es Count Ss Ch2
0
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
149.084
Molecular Sasa
327.652
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.99044
Shadow Ylength
6.62768
Shadow Zlength
4.06649
Level1 Name En
astringent medicinal
Level2 Name En
anhidrotic medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@@H](C(=O)C1=CC=CC=C1)N
Molecular Savol
287.098
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.77581
Admet Solubility
-1.611
Canonical Smiles
CC(C(=O)C1=CC=CC=C1)N
Herb Alias Names
Norephedroned-Cathinone71031-15-7l-Cathinone(2S)-2-amino-1-phenylpropan-1-oneCathinone [INN](-)-CathinoneCathinonumCatinona
Minimized Energy
0.09
Molecular Weight
149.080
Molecular Volume
127.25
Molecular Weight
149.19 g/mol
Num Macro Chains
0
Molecular Formula
C9H11NO
Molecular Formula
C9H11NO
Molecular Formula
C9H11NO
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
96.022
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.004
Admet Ext Hepatotoxic
-4.67005
Admet Unknown Alog P98
0
Molecular Surface Area
170.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
43.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.293
Admet Ext Ppb Applicability#Md
10.5005
Fda Maximum Daily Dose (Fdamdd)
0.039
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8533
Admet Ext Ppb Applicability#Mdpvalue
0.735203
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
7.86325
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.02896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.918264
Quantitative Estimate Of Drug Likeness（Qed）
0.642