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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35588
- Core Entity Id
- 42746
- Source Entity Count
- 1
- Preferred Name
- Triacanthin
- Name En
- Pubchem Id
- 135438588
- Smiles Canonical
- CC(=CCN1C=NC(=N)C2=C1N=CN2)C
- Molecular Formula
- C10H13N5
- Molecular Weight
- 203.2490
- Inchikey
- DEAOYWWBDXWSOD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)
- Isomeric Smiles
- CC(=CCN1C=NC(=N)C2=C1N=CN2)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2051
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7200
- Polar Surface Area
- 69.6200
- Molecular Volume
- 162.2300
- Alogp
- 1.2290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triacanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Triacanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
triacanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10091-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
10091-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-Methyl-2-butenyl)-3H-purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-Methyl-2-butenyl)-3H-purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-methylbut-2-enyl)-7H-purin-6-imine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-methylbut-2-enyl)-7H-purin-6-imine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-methylbut-2-enyl)purin-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-methylbut-2-enyl)purin-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q1NVV
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q1NVV
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90905838
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90905838
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_038329
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_038329
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00002209
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00002209
Role
alias
Source
HERB_v2
Preferred
No
Name
三刺皂荚;温柔止泻木;皂荚叶;皂荚根皮;皂荚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CI ZAO JIA;WEN ROU ZHI XIE MU;ZAO JIA YE;ZAO JIA GEN PI;ZAO JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HoneyIocust ;Suave Holarrhena* ;Chinese Honeylocust Leaf;Chinese HoneyIocust Root-bark;Chinese Honeylocust
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10091-84-63-(3-Methyl-2-butenyl)-3H-purin-6-amine3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine3-(3-methylbut-2-enyl)-7H-purin-6-imine3-(3-methylbut-2-enyl)purin-6-amineAC1Q1NVVDTXSID90905838Oprea1_038329ZINC00002209三刺皂荚;温柔止泻木;皂荚叶;皂荚根皮;皂荚SAN CI ZAO JIA;WEN ROU ZHI XIE MU;ZAO JIA YE;ZAO JIA GEN PI;ZAO JIAHoneyIocust ;Suave Holarrhena* ;Chinese Honeylocust Leaf;Chinese HoneyIocust Root-bark;Chinese Honeylocust
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046886
Tcmid
23704
Pub Chem
135438588
Tcmbank
TCMBANKIN030930TCMBANKIN051552
Itcmdb Generated
ITX-INGREDIENT-51CF59709211
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92323
Jx
2.30348
Jy
2.44047
Bic
0.66042
Cic
0.98365
Phi
2.36705
Sic
0.74822
Log D
0.972
Sc 0
15
Sc 1
16
Sc 2
22
Alog P
1.229
Chi 0
10.8365
Chi 1
7.18154
Chi 2
6.54452
In Ch I
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6,11H,4H2,1-2H3,(H,12,13)
Mol Wt
203.249
Pmi X
57.3956
Energy
39.89
Sc 3 C
5
Sc 3 P
28
Smiles
CC(=CCN1C=NC(=N)C2=C1N=CN2)C
Zagreb
76
Chi 3 C
1.08278
Chi 3 P
5.06886
Chi V 0
8.80536
Chi V 1
4.72904
Chi V 2
3.60952
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.57142
Mol Log P
1.20507
Sc 3 Ch
0
Alog P Mr
60.519
Chi 3 Ch
0
Dipole X
2.53929
Dipole Y
-1.96352
Dipole Z
-0.00157
Iac Mean
1.48826
In Ch Ikey
DEAOYWWBDXWSOD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
三刺皂荚;温柔止泻木;皂荚叶;皂荚根皮;皂荚
Admet Bbb
-0.856
Chi V 3 C
0.55041
Chi V 3 P
2.12576
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
3
Hbd Count
1
Iac Total
41.6713
Jurs Rasa
0.68372
Jurs Rncg
0.20071
Jurs Rncs
10.3605
Jurs Rpcg
0.22514
Jurs Rpcs
1.79449
Jurs Rpsa
0.31627
Jurs Sasa
375.506
Jurs Tasa
256.742
Jurs Tpsa
118.764
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.9342
Shadow Xz
32.7643
Shadow Yz
19.7502
Shadow Nu
3.43174
Tcm Name2
SAN CI ZAO JIA;WEN ROU ZHI XIE MU;ZAO JIA YE;ZAO JIA GEN PI;ZAO JIA
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8484.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.20988
Es Sum Aa N
16.494
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
9.63763
Kappa 2 Am
3.68408
Kappa 3 Am
1.80825
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
2.875
Es Sum Aa Nh
0
Es Sum Aaa C
1.083
Es Sum Aas C
0.364
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.992
Es Sum Dss C
1.194
Es Sum S Ch3
4.029
Es Sum S Nh2
5.643
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-148.955
Jurs Dpsa 3
48.0556
Jurs Fnsa 1
0.69833
Jurs Fnsa 2
-0.99131
Jurs Fnsa 3
-0.09828
Jurs Fpsa 1
0.30166
Jurs Fpsa 2
0.19369
Jurs Fpsa 3
0.02969
Jurs Pnsa 1
262.231
Jurs Pnsa 2
-372.241
Jurs Pnsa 3
-36.9033
Jurs Ppsa 1
113.276
Jurs Ppsa 3
11.1523
Jurs Wnsa 1
98.4692
Jurs Wnsa 2
-139.779
Jurs Wnsa 3
-13.8574
Jurs Wpsa 1
42.5358
Jurs Wpsa 3
4.18775
Num Pi Bonds
0
Tcm Name En
HoneyIocust ;Suave Holarrhena* ;Chinese Honeylocust Leaf;Chinese HoneyIocust Root-bark;Chinese Honeylocust
Admet Psa 2 D
65.671
Es Count Aa N
4
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
0.49
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
5
Num H Donors
1
Admet Alog P98
1.09
Admet Ext Ppb
-16.5732
Drug Likeness
0.72
Es Count Aa Ch
2
Es Count Aa Nh
0
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
1
Es Count Dss C
1
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.51168
Shadow Xyfrac
0.69308
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.78378
Strain Energy
21.33
Es Count Ss Ch2
1
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
203.117
Molecular Sasa
399.769
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.702
Shadow Ylength
7.38971
Shadow Zlength
3.40994
Admet Bbb Level
3
Isomeric Smiles
CC(=CCN1C=NC(=N)C2=C1N=CN2)C
Molecular Savol
351.451
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.93435
Admet Solubility
-2.258
Canonical Smiles
CC(=CCN1C=NC(=N)C2=C1N=CN2)C
Herb Alias Names
3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine10091-84-63-(3-methylbut-2-enyl)-7H-purin-6-imineOprea1_038329DTXSID909058383-(3-Methyl-2-butenyl)-3H-purin-6-amineAC1Q1NVV3-(3-methylbut-2-enyl)purin-6-amineZINC00002209
Minimized Energy
18.56
Molecular Volume
162.23
Molecular Weight
203.24 g/mol
Num Macro Chains
0
Molecular Formula
C10H13N5
Molecular Formula
C10H13N5
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
126.085
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.247
Admet Ext Hepatotoxic
2.58954
Admet Unknown Alog P98
0
Molecular Surface Area
235.87
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
5
Molecular Polar Surface Area
69.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.315
Admet Ext Ppb Applicability#Md
10.7815
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.702
Admet Ext Ppb Applicability#Mdpvalue
0.60038
Molecular Fractional Polar Surface Area
0.295
Admet Ext Hepatotoxic Applicability#Md
11.7375
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000459