ITCMDBv1
IngredientID 29481

Peristrophamide ii

C14H12N2O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29481
Core Entity Id
35954
Source Entity Count
1
Preferred Name
Peristrophamide ii
Name En
Pubchem Id
162976321
Smiles Canonical
COc1cc2cc3nc(N)c(=O)cc-3oc2cc1OC
Molecular Formula
C14H12N2O4
Molecular Weight
272.2560
Inchikey
NMCDHSYFMFPNGK-UHFFFAOYSA-N
Inchi
InChI=1S/C14H12N2O4/c1-18-12-4-7-3-8-11(5-9(17)14(15)16-8)20-10(7)6-13(12)19-2/h3-6H,1-2H3,(H2,15,16)
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
0.7570
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
83.1400
Molecular Volume
203.3900
Alogp
0.7570

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Peristrophamide II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Peristrophamide ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peristrophamide ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红丝线
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG SI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roxburgh Peristrophe
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红丝线HONG SI XIANRoxburgh Peristrophe

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039292
Tcmid
31773
Tcmbank
TCMBANKIN040312

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.54643
Jx
2.04134
Jy
2.16259
Bic
0.73002
Cic
0.77548
Phi
2.97944
Sic
0.82056
Log D
0.654
Sc 0
20
Sc 1
22
Sc 2
32
Alog P
0.757
Chi 0
14.2757
Chi 1
9.61772
Chi 2
8.74575
Pmi X
85.9605
Energy
17.85
Sc 3 C
8
Sc 3 P
44
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])=C2C(=C([H])C(=O)C(N([H])[H])=N2)O3)c3c([H])c1OC([H])([H])[H]
Zagreb
108
Chi 3 C
1.4714
Chi 3 P
7.79122
Chi V 0
10.967
Chi V 1
5.8824
Chi V 2
4.24654
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.84504
Sc 3 Ch
0
Alog P Mr
74.227
Chi 3 Ch
0
Dipole X
-2.66424
Dipole Y
-0.50594
Dipole Z
0.00019
Iac Mean
1.67742
Is Chiral
0
Tcm Name
红丝线
Admet Bbb
-1.217
Chi V 3 C
0.50706
Chi V 3 P
3.0361
Es Sum D O
11.5
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
5
Hbd Count
1
Iac Total
53.6775
Jurs Rasa
0.60686
Jurs Rncg
0.18798
Jurs Rncs
3.38387
Jurs Rpcg
0.21694
Jurs Rpcs
1.57194
Jurs Rpsa
0.39313
Jurs Sasa
440.577
Jurs Tasa
267.37
Jurs Tpsa
173.208
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
75.5341
Shadow Xz
35.5867
Shadow Yz
24.9154
Shadow Nu
3.73272
Tcm Name2
HONG SI XIAN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6722.mol2
Reference
681
Chi V 3 Ch
0
Dipole Mag
2.71184
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.022
Es Sum S Oh
0
Es Sum Ss O
16.124
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7386
Kappa 2 Am
4.67782
Kappa 3 Am
2.08989
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.48
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.485
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.11
Es Sum Dss C
0.485
Es Sum S Ch3
3.101
Es Sum S Nh2
5.521
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
21.221
Jurs Dpsa 3
62.3608
Jurs Fnsa 1
0.47591
Jurs Fnsa 2
-0.87723
Jurs Fnsa 3
-0.11312
Jurs Fpsa 1
0.52408
Jurs Fpsa 2
0.5249
Jurs Fpsa 3
0.02843
Jurs Pnsa 1
209.678
Jurs Pnsa 2
-386.485
Jurs Pnsa 3
-49.8343
Jurs Ppsa 1
230.899
Jurs Ppsa 3
12.5265
Jurs Wnsa 1
92.3793
Jurs Wnsa 2
-170.276
Jurs Wnsa 3
-21.9559
Jurs Wpsa 1
101.729
Jurs Wpsa 3
5.51886
Num Pi Bonds
0
Tcm Name En
Roxburgh Peristrophe
Admet Psa 2 D
81.954
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
1
Admet Alog P98
0.757
Admet Ext Ppb
-6.28862
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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 Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
20
Rad Of Gyration
2.97136
Shadow Xyfrac
0.65523
Shadow Xzfrac
0.82465
Shadow Yzfrac
0.80676
Strain Energy
20.32
Es Count Ss Ch2
0
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
272.08
Molecular Sasa
451.581
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6917
Shadow Ylength
9.08295
Shadow Zlength
3.40012
Admet Bbb Level
3
Molecular Savol
400.553
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.65572
Admet Solubility
-2.822
Minimized Energy
-2.47
Molecular Volume
203.39
Molecular Weight
272.256
Num Macro Chains
0
Molecular Formula
C14H12N2O4
Molecular Formula
C14H12N2O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
123.305
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.862
Admet Ext Hepatotoxic
-1.53235
Admet Unknown Alog P98
0
Molecular Surface Area
268.98
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
6
Molecular Polar Surface Area
83.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
11.2296
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6279
Admet Ext Ppb Applicability#Mdpvalue
0.369884
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
10.5457
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.023733