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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36339
- Core Entity Id
- 43585
- Source Entity Count
- 1
- Preferred Name
- Venenatine
- Name En
- Pubchem Id
- 73061
- Smiles Canonical
- COc1cccc2[nH]c3c(c12)CCN1C[C@H]2CC[C@@H](O)[C@@H](OC(C)=O)[C@H]2C[C@H]31
- Molecular Formula
- C22H28N2O4
- Molecular Weight
- 384.4760
- Inchikey
- WMMZYEBFJWWUJX-YCSGKXEJSA-N
- Inchi
- InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1
- Isomeric Smiles
- COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3
- Cas Id
- Ob Score
- Mol Logp
- 2.6557
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7790
- Polar Surface Area
- 74.7900
- Molecular Volume
- 311.4400
- Alogp
- 2.7400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Venenatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Venenatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Venenatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Venenatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
印度鸭脚树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU YA JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Venenous Alstonia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AKOS040754348
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040754348
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50562136
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50562136
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4752387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4752387
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 339139
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC339139
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC683685
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC683685
Role
alias
Source
HERB_v2
Preferred
No
Name
Venenatine methiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Venenatine methiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
印度鸭脚树YIN DU YA JIAO SHUVenenous Alstonia*AKOS040754348BDBM50562136CHEMBL4752387NSC 339139NSC339139NSC683685Venenatine methiodideYohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047790
Tcmid
22359
Tcm Id
223
Pub Chem
73061
Tcmbank
TCMBANKIN051570
Etcm Ingredient
Venenatine
Itcmdb Generated
ITX-INGREDIENT-FF8B5F8B09B8ITX-INGREDIENT-FFA235FFC13B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.42325
Jx
1.47606
Jy
1.53708
Bic
0.84285
Cic
0.3841
Phi
4.54604
Sic
0.9201
Log D
2.488
Sc 0
28
Sc 1
32
Sc 2
48
Alog P
2.74
Chi 0
19.4135
Chi 1
13.5629
Chi 2
12.7447
In Ch I
InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1
Mol Wt
384.4760000000002
Pmi X
198.404
Energy
83.89
Sc 3 C
12
Sc 3 P
70
Smiles
c1([H])c(OC([H])([H])[H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]2([H])C3([H])[H])[C@]34[H])c4n5[H])c5c([H])c1[H]
Zagreb
160
Chi 3 C
2.10214
Chi 3 P
11.1809
Chi V 0
16.4806
Chi V 1
10.3327
Chi V 2
8.53917
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.44897
Mol Log P
2.6557
Sc 3 Ch
0
Alog P Mr
105.598
Chi 3 Ch
0
Dipole X
-2.00136
Dipole Y
3.12124
Dipole Z
1.2836
Iac Mean
1.47318
In Ch Ikey
WMMZYEBFJWWUJX-YCSGKXEJSA-N
Is Chiral
0
Tcm Name
印度鸭脚树
Admet Bbb
-0.484
Chi V 3 C
1.14459
Chi V 3 P
7.07182
Es Sum D O
11.637
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
3
Hbd Count
2
Iac Total
82.4984
Jurs Rasa
0.78365
Jurs Rncg
0.18062
Jurs Rncs
8.39953
Jurs Rpcg
0.3645
Jurs Rpcs
1.76073
Jurs Rpsa
0.21634
Jurs Sasa
557.545
Jurs Tasa
436.921
Jurs Tpsa
120.624
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
98.0768
Shadow Xz
59.7721
Shadow Yz
38.0536
Shadow Nu
2.75446
Tcm Name2
YIN DU YA JIAO SHU
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/8814.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.92367
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
10.515
Es Sum Ss O
11.222
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3082
Kappa 2 Am
6.95257
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
6.15
Es Sum Aa Nh
3.66
Es Sum Aaa C
2.315
Es Sum Aas C
3.543
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.3
Es Sum S Ch3
3.162
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.577
Jurs Dpsa 1
-77.8742
Jurs Dpsa 3
53.5989
Jurs Fnsa 1
0.56983
Jurs Fnsa 2
-1.23153
Jurs Fnsa 3
-0.08041
Jurs Fpsa 1
0.43016
Jurs Fpsa 2
0.30449
Jurs Fpsa 3
0.01572
Jurs Pnsa 1
317.71
Jurs Pnsa 2
-686.628
Jurs Pnsa 3
-44.83
Jurs Ppsa 1
239.836
Jurs Ppsa 3
8.76892
Jurs Wnsa 1
177.138
Jurs Wnsa 2
-382.826
Jurs Wnsa 3
-24.9948
Jurs Wpsa 1
133.719
Jurs Wpsa 3
4.88907
Num Pi Bonds
0
Tcm Name En
Venenous Alstonia*
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
5.673
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.007
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
2.74
Admet Ext Ppb
-1.68614
Drug Likeness
0.779
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
3
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
3.74713
Shadow Xyfrac
0.62761
Shadow Xzfrac
0.62798
Shadow Yzfrac
0.67074
Strain Energy
28.88
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
384.205
Molecular Sasa
585.154
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1917
Shadow Ylength
9.65117
Shadow Zlength
5.87836
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3
Molecular Savol
506.817
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
5.63895
Admet Solubility
-4.796
Canonical Smiles
COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3
Herb Alias Names
NSC 339139NSC683685CHEMBL4752387Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-NSC339139Venenatine methiodideBDBM50562136AKOS040754348NSC-683685
Minimized Energy
55.01
Molecular Weight
384.200
Molecular Volume
311.44
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.783
Admet Ext Hepatotoxic
2.65139
Admet Unknown Alog P98
0
Molecular Surface Area
375.45
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
74.79
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.183
Admet Ext Ppb Applicability#Md
14.7184
Fda Maximum Daily Dose (Fdamdd)
0.960
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.2985
Admet Ext Ppb Applicability#Mdpvalue
3e-06
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
13.1821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.779