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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30222
- Core Entity Id
- 36777
- Source Entity Count
- 1
- Preferred Name
- Pleicarpamine
- Name En
- Pubchem Id
- 5320638
- Smiles Canonical
- CCC1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.4240
- Inchikey
- XFAGQYBMGXZIOU-OPKJXMCVSA-N
- Inchi
- InChI=1S/C20H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h4-7,12,15,17,19H,3,8-11H2,1-2H3/t12-,15?,17?,19+/m1/s1
- Isomeric Smiles
- CC[C@@H]1CN2CCC3=C4C2CC1[C@H](N4C5=CC=CC=C35)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3143
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7950
- Polar Surface Area
- 34.4700
- Molecular Volume
- 270.2800
- Alogp
- 3.6770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pleicarpamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pleicarpamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pleicarpamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pleicarpamine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040242
Tcmid
31819
Pub Chem
5320638
Tcmbank
TCMBANKIN039800
Etcm Ingredient
Pleicarpamine
Itcmdb Generated
ITX-INGREDIENT-925E56BD51D5
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08496
Jx
1.77855
Jy
1.84154
Bic
0.80294
Cic
0.5
Phi
3.16137
Sic
0.89094
Log D
3.644
Sc 0
24
Sc 1
28
Sc 2
43
Alog P
3.677
Chi 0
16.4219
Chi 1
11.7407
Chi 2
10.6985
In Ch I
InChI=1S/C20H24N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h4-7,12,15,17,19H,3,8-11H2,1-2H3/t12-,15?,17?,19+/m1/s1
Mol Wt
324.4240000000001
Pmi X
215.031
Energy
158.56
Sc 3 C
11
Sc 3 P
68
Smiles
CCC1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
Zagreb
142
Chi 3 C
1.58278
Chi 3 P
10.3483
Chi V 0
14.3653
Chi V 1
9.17758
Chi V 2
7.54756
Kappa 1
16.1939
Kappa 2
6.02055
Kappa 3
2.19809
Mol Log P
3.314300000000002
Sc 3 Ch
0
Alog P Mr
93.317
Chi 3 Ch
0
Dipole X
3.24963
Dipole Y
2.61258
Dipole Z
-0.0386
Iac Mean
1.40834
In Ch Ikey
XFAGQYBMGXZIOU-OPKJXMCVSA-N
Is Chiral
0
Admet Bbb
0.43
Chi V 3 C
0.99999
Chi V 3 P
6.68357
Es Sum D O
12.724
Es Sum T N
0
E Adj Equ
391.21
E Adj Mag
552.659
Hba Count
2
Hbd Count
0
Iac Total
67.6005
Jurs Rasa
0.89842
Jurs Rncg
0.20611
Jurs Rncs
3.22434
Jurs Rpcg
0.52249
Jurs Rpcs
1.51435
Jurs Rpsa
0.10157
Jurs Sasa
482.017
Jurs Tasa
433.056
Jurs Tpsa
48.9605
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
85.7961
Shadow Xz
48.8309
Shadow Yz
40.7309
Shadow Nu
2.63919
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6942.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.16979
Es Sum Aa N
5.494
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
5.197
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6728
Kappa 2 Am
5.17101
Kappa 3 Am
1.82023
Num Hdonors
0
Num Chains
3
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
8.328
Es Sum Aa Nh
0
Es Sum Aaa C
2.187
Es Sum Aas C
2.498
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.181
Es Sum S Ch3
3.724
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.6
Jurs Dpsa 1
-183.491
Jurs Dpsa 3
32.3291
Jurs Fnsa 1
0.69033
Jurs Fnsa 2
-1.06531
Jurs Fnsa 3
-0.05528
Jurs Fpsa 1
0.30966
Jurs Fpsa 2
0.16538
Jurs Fpsa 3
0.01179
Jurs Pnsa 1
332.754
Jurs Pnsa 2
-513.493
Jurs Pnsa 3
-26.6433
Jurs Ppsa 1
149.263
Jurs Ppsa 3
5.68585
Jurs Wnsa 1
160.393
Jurs Wnsa 2
-247.512
Jurs Wnsa 3
-12.8425
Jurs Wpsa 1
71.9474
Jurs Wpsa 3
2.74067
Num Pi Bonds
0
Admet Psa 2 D
34.931
Es Count Aa N
1
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.349
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.741
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.677
Admet Ext Ppb
-0.280741
Drug Likeness
0.795
Es Count Aa Ch
4
Es Count Aa Nh
0
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
4
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
22
Organic Count
24
Rad Of Gyration
2.94164
Shadow Xyfrac
0.56978
Shadow Xzfrac
0.72273
Shadow Yzfrac
0.7139
Strain Energy
83.76
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
324.184
Molecular Sasa
520.91
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3535
Shadow Ylength
11.2762
Shadow Zlength
5.05967
Admet Bbb Level
1
Isomeric Smiles
CC[C@@H]1CN2CCC3=C4C2CC1[C@H](N4C5=CC=CC=C35)C(=O)OC
Molecular Savol
452.939
Num Atom Classes
24
Num Bridge Bonds
17
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
6.15607
Admet Solubility
-5.812
Canonical Smiles
CCC1CN2CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)OC
Minimized Energy
74.8
Molecular Weight
324.180
Molecular Volume
270.28
Molecular Weight
324.417
Num Macro Chains
0
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
58.872
Num Bridge Head Atoms
6
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.175
Admet Ext Hepatotoxic
3.77727
Admet Unknown Alog P98
0
Molecular Surface Area
319.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
34.47
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
13.2074
Fda Maximum Daily Dose (Fdamdd)
0.979
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9185
Admet Ext Ppb Applicability#Mdpvalue
0.002693
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
16.2024
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.795