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Herb: 2Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24353
- Core Entity Id
- 30257
- Source Entity Count
- 1
- Preferred Name
- Lentysine
- Name En
- Pubchem Id
- 159961
- Smiles Canonical
- C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
- Molecular Formula
- C9H11N5O4
- Molecular Weight
- 253.2180
- Inchikey
- LIEMBEWXEZJEEZ-INEUFUBQSA-N
- Inchi
- InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
- Isomeric Smiles
- C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.7851
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4990
- Polar Surface Area
- 147.3800
- Molecular Volume
- 182.1300
- Alogp
- -1.6690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lentysine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lentysine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lentysine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lentysine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
23918-98-1
Role
alias
Source
HERB_v2
Preferred
No
Name
23918-98-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(9-Adenyl)-D-erythro-2,3-dihydroxybutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(9-Adenyl)-D-erythro-2,3-dihydroxybutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1095280
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1095280
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eritadenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eritadenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lentinacin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lentinacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leutinacin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leutinacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-eritadenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-eritadenine
Role
alias
Source
HERB_v2
Preferred
No
Name
香蕈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG XUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champignon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid23918-98-14-(9-Adenyl)-D-erythro-2,3-dihydroxybutyric acidCHEMBL1095280EritadenineLentinacinLeutinacind-eritadenine香蕈XIANG XUNChampignon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032878
Tcmid
12619
Pub Chem
159961
Tcmbank
TCMBANKIN006827TCMBANKIN056346
Etcm Ingredient
Lentysine
Itcmdb Generated
ITX-INGREDIENT-13668EF50EA2ITX-INGREDIENT-8E25B42B2FD5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61436
Jx
2.14298
Jy
2.31427
Bic
0.77831
Cic
0.55555
Phi
3.18816
Sic
0.86677
Log D
-3.14
Sc 0
18
Sc 1
19
Sc 2
27
Alog P
-1.669
Chi 0
13.2841
Chi 1
8.5029
Chi 2
7.88944
In Ch I
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
Mol Wt
253.218
Pmi X
59.5782
Energy
46.85
Sc 3 C
7
Sc 3 P
35
Smiles
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
Zagreb
92
Chi 3 C
1.43602
Chi 3 P
6.57772
Chi V 0
9.1326
Chi V 1
5.00651
Chi V 2
3.67847
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
3.13469
Mol Log P
-1.785099999999999
Sc 3 Ch
0
Alog P Mr
59.486
Chi 3 Ch
0
Dipole X
-0.09841
Dipole Y
-2.67894
Dipole Z
0.23283
Iac Mean
1.88581
In Ch Ikey
LIEMBEWXEZJEEZ-INEUFUBQSA-N
Is Chiral
0
Tcm Name
香蕈
Chi V 3 C
0.49438
Chi V 3 P
2.43076
Es Sum D O
10.478
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
4
Hbd Count
3
Iac Total
54.6887
Jurs Rasa
0.3118
Jurs Rncg
0.15269
Jurs Rncs
4.3848
Jurs Rpcg
0.23928
Jurs Rpcs
1.90715
Jurs Rpsa
0.68819
Jurs Sasa
410.538
Jurs Tasa
128.009
Jurs Tpsa
282.529
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
66.2096
Shadow Xz
43.4244
Shadow Yz
22.844
Shadow Nu
2.96108
Tcm Name2
XIANG XUN
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4848.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
2.69083
Es Sum Aa N
15.415
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
27.141
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3594
Kappa 2 Am
4.64319
Kappa 3 Am
2.30264
Num Hdonors
4
Num Chains
5
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
2.26
Es Sum Aa Nh
0
Es Sum Aaa C
0.355
Es Sum Aas C
0.124
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.539
Es Sum S Ch3
0
Es Sum S Nh2
5.535
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.58
Jurs Dpsa 3
98.4503
Jurs Fnsa 1
0.66877
Jurs Fnsa 2
-1.70127
Jurs Fnsa 3
-0.20116
Jurs Fpsa 1
0.33122
Jurs Fpsa 2
0.40143
Jurs Fpsa 3
0.03865
Jurs Pnsa 1
274.559
Jurs Pnsa 2
-698.435
Jurs Pnsa 3
-82.5801
Jurs Ppsa 1
135.979
Jurs Ppsa 3
15.8703
Jurs Wnsa 1
112.717
Jurs Wnsa 2
-286.734
Jurs Wnsa 3
-33.9023
Jurs Wpsa 1
55.8247
Jurs Wpsa 3
6.51535
Num Pi Bonds
0
Tcm Name En
Champignon
Admet Psa 2 D
145.418
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.524
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.809
Admet Ext Ppb
-22.2856
Drug Likeness
0.499
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
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
8
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
10
Organic Count
18
Rad Of Gyration
3.1887
Shadow Xyfrac
0.69565
Shadow Xzfrac
0.68719
Shadow Yzfrac
0.71071
Strain Energy
24.81
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
253.081
Molecular Sasa
414.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6789
Shadow Ylength
6.95788
Shadow Zlength
4.61955
Admet Bbb Level
4
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N
Molecular Savol
368.459
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63469
Admet Solubility
-0.12
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)CC(C(C(=O)O)O)O)N
Herb Alias Names
Eritadenined-eritadenine23918-98-1Lentinacin4-(9-Adenyl)-D-erythro-2,3-dihydroxybutyric acidLeutinacin(2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acidCHEMBL1095280(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid
Minimized Energy
22.04
Molecular Weight
253.080
Molecular Volume
182.13
Molecular Weight
253.22 g/mol
Num Macro Chains
0
Molecular Formula
C9H11N5O4
Molecular Formula
C9H11N5O4
Molecular Formula
C9H11N5O4
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
259.429
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.113
Admet Ext Hepatotoxic
-0.157182
Admet Unknown Alog P98
0
Molecular Surface Area
255.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
147.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.625
Admet Ext Ppb Applicability#Md
12.2368
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.3052
Admet Ext Ppb Applicability#Mdpvalue
0.054036
Molecular Fractional Polar Surface Area
0.577
Admet Ext Hepatotoxic Applicability#Md
10.4277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.03251
Quantitative Estimate Of Drug Likeness（Qed）
0.380