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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16896
- Core Entity Id
- 21949
- Source Entity Count
- 1
- Preferred Name
- Diangoutengjian
- Name En
- Pubchem Id
- 5316629
- Smiles Canonical
- COC(=O)C[C@@H]1CO[C@](C)(O)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12
- Molecular Formula
- C22H28N2O4
- Molecular Weight
- 384.4760
- Inchikey
- JFXKBFPAEBJNEN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3
- Isomeric Smiles
- CC1(C2CN3CCC4=C(C3CC2C(CO1)CC(=O)OC)NC5=CC=CC=C45)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6212
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7790
- Polar Surface Area
- 74.7800
- Molecular Volume
- 316.9300
- Alogp
- 2.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diangoutengjian
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diangoutengjian
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diangoutengjian
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diangoutengjian
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
滇钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滇钩藤DIAN GOU TENGYunnan Gambirplant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023564
Tcmid
308945356
Pub Chem
5316629
Tcmbank
TCMBANKIN025874
Etcm Ingredient
Diangoutengjian
Itcmdb Generated
ITX-INGREDIENT-1BDE011D7B0BITX-INGREDIENT-ED1AD30F482C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.23592
Jx
1.45372
Jy
1.51313
Bic
0.80716
Cic
0.57142
Phi
4.35573
Sic
0.88113
Log D
1.67
Sc 0
28
Sc 1
32
Sc 2
49
Alog P
2.169
Chi 0
19.4659
Chi 1
13.4755
Chi 2
13.0513
In Ch I
InChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3
Mol Wt
384.4760000000001
Pmi X
289.723
Energy
76.43
Sc 3 C
14
Sc 3 P
70
Smiles
c1([H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(O[H])OC([H])([H])[C@@]2([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]2([H])C3([H])[H])[C@@]34[H])c4n5[H])c5c([H])c1[H]
Zagreb
162
Chi 3 C
2.63741
Chi 3 P
11.4575
Chi V 0
16.4806
Chi V 1
10.2433
Chi V 2
8.73558
Kappa 1
19.9336
Kappa 2
7.60183
Kappa 3
3.44897
Mol Log P
2.6212
Sc 3 Ch
0
Alog P Mr
105.832
Chi 3 Ch
0
Dipole X
-8.42235
Dipole Y
2.61702
Dipole Z
-0.64985
Iac Mean
1.47318
In Ch Ikey
JFXKBFPAEBJNEN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
滇钩藤
Admet Bbb
-0.66
Chi V 3 C
1.39574
Chi V 3 P
7.25275
Es Sum D O
11.957
Es Sum T N
0
E Adj Equ
466.15
E Adj Mag
648.242
Hba Count
3
Hbd Count
1
Iac Total
82.4984
Jurs Rasa
0.74536
Jurs Rncg
0.16751
Jurs Rncs
6.82058
Jurs Rpcg
0.37653
Jurs Rpcs
2.54642
Jurs Rpsa
0.25463
Jurs Sasa
566.419
Jurs Tasa
422.188
Jurs Tpsa
144.231
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
98.6554
Shadow Xz
60.2744
Shadow Yz
43.3949
Shadow Nu
2.75135
Tcm Name2
DIAN GOU TENG
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/2235.mol2
Reference
869
Chi V 3 Ch
0
Dipole Mag
8.84346
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
10.905
Es Sum Ss O
10.717
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3082
Kappa 2 Am
6.66152
Kappa 3 Am
2.94087
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.51
Es Sum Aa Nh
3.671
Es Sum Aaa C
2.519
Es Sum Aas C
2.743
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.203
Es Sum S Ch3
3.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.483
Jurs Dpsa 1
-193.019
Jurs Dpsa 3
60.2523
Jurs Fnsa 1
0.67038
Jurs Fnsa 2
-1.46213
Jurs Fnsa 3
-0.09269
Jurs Fpsa 1
0.32961
Jurs Fpsa 2
0.22838
Jurs Fpsa 3
0.01368
Jurs Pnsa 1
379.719
Jurs Pnsa 2
-828.176
Jurs Pnsa 3
-52.4989
Jurs Ppsa 1
186.7
Jurs Ppsa 3
7.7534
Jurs Wnsa 1
215.08
Jurs Wnsa 2
-469.095
Jurs Wnsa 3
-29.7364
Jurs Wpsa 1
105.75
Jurs Wpsa 3
4.39167
Num Pi Bonds
0
Tcm Name En
Yunnan Gambirplant
Admet Psa 2 D
74.384
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.456
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.597
Es Sum Sss Nh
0
Es Sum Ssss C
-1.15
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.169
Admet Ext Ppb
-2.32364
Drug Likeness
0.779
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
1
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
5
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
4.17309
Shadow Xyfrac
0.55306
Shadow Xzfrac
0.70129
Shadow Yzfrac
0.66933
Strain Energy
27.99
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
384.205
Molecular Sasa
578.5
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3776
Shadow Ylength
11.5999
Shadow Zlength
5.58909
Admet Bbb Level
3
Isomeric Smiles
CC1(C2CN3CCC4=C(C3CC2C(CO1)CC(=O)OC)NC5=CC=CC=C45)O
Molecular Savol
500.857
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
10.0218
Admet Solubility
-4.354
Canonical Smiles
CC1(C2CN3CCC4=C(C3CC2C(CO1)CC(=O)OC)NC5=CC=CC=C45)O
Minimized Energy
48.44
Molecular Weight
384.200
Molecular Volume
316.93
Molecular Weight
384.469
Num Macro Chains
0
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
107.499
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.604
Admet Ext Hepatotoxic
2.9828
Admet Unknown Alog P98
0
Molecular Surface Area
378.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
74.78
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
13.0289
Fda Maximum Daily Dose (Fdamdd)
0.964
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1996
Admet Ext Ppb Applicability#Mdpvalue
0.005079
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
14.4526
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000189
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.779