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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12051
- Core Entity Id
- 16563
- Source Entity Count
- 1
- Preferred Name
- Bassianin
- Name En
- Pubchem Id
- 54714264
- Smiles Canonical
- CCC(C)C=C(C)C=CC=CC(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
- Molecular Formula
- C23H25NO5
- Molecular Weight
- 395.4550
- Inchikey
- LJUJZTYMRBJWDZ-ZDNNFFFZSA-N
- Inchi
- InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+
- Isomeric Smiles
- CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4513
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2780
- Polar Surface Area
- 98.0700
- Molecular Volume
- 320.7000
- Alogp
- 4.3030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bassianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bassianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bassianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
54278-73-8
Role
alias
Source
HERB_v2
Preferred
No
Name
54278-73-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bassianins
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bassianins
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one54278-73-8Bassianins
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017612HBIN017613
Npass
NPC29156
Tcmid
216123976
Sym Map
SMIT22517
Pub Chem
54714264
Tcmbank
TCMBANKIN039864TCMBANKIN060651
Itcmdb Generated
ITX-INGREDIENT-3A8F01C0157F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.07332
Jx
2.14042
Jy
2.22223
Bic
0.76538
Cic
0.78465
Phi
7.61236
Sic
0.83848
Log D
4.16
Sc 0
29
Sc 1
30
Sc 2
41
Type
Other ingredients
Alog P
4.303
Chi 0
21.5517
Chi 1
13.7393
Chi 2
12.3084
In Ch I
InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+
Mol Wt
395.455
Pmi X
390.903
Energy
29.17
Sc 3 C
10
Sc 3 P
51
Smiles
CCC(C)C=C(C)C=CC=CC(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
Zagreb
142
37 Flag
37
Chi 3 C
2.13619
Chi 3 P
9.86223
Chi V 0
16.6633
Chi V 1
9.28937
Chi V 2
6.84064
C Count
23
Kappa 1
25.2622
Kappa 2
12.1428
Kappa 3
7.2772
Mol Log P
4.451300000000006
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
116.192
Chi 3 Ch
0
Dipole X
-2.1535
Dipole Y
7.19986
Dipole Z
-0.173
Iac Mean
1.46325
In Ch Ikey
LJUJZTYMRBJWDZ-ZDNNFFFZSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
0.91259
Chi V 3 P
4.49758
Es Sum D O
25.22
Es Sum T N
0
E Adj Equ
396.151
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
79.016
Jurs Rasa
0.70304
Jurs Rncg
0.1474
Jurs Rncs
7.61274
Jurs Rpcg
0.24844
Jurs Rpcs
1.9202
Jurs Rpsa
0.29695
Jurs Sasa
650.966
Jurs Tasa
457.66
Jurs Tpsa
193.306
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
118.112
Shadow Xz
59.4244
Shadow Yz
38.4046
Shadow Nu
3.95701
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/僵蚕/3D/Bassianin.mol2
Chi V 3 Ch
0
Dipole Mag
7.51701
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
29.318
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.2314
Kappa 2 Am
9.93002
Kappa 3 Am
5.71067
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.708
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.402
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
9.28
Es Sum Dss C
-1.746
Es Sum S Ch3
6.166
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0.332
Jurs Dpsa 1
-528.271
Jurs Dpsa 3
86.7615
Jurs Fnsa 1
0.90575
Jurs Fnsa 2
-2.21776
Jurs Fnsa 3
-0.12374
Jurs Fpsa 1
0.09424
Jurs Fpsa 2
0.0766
Jurs Fpsa 3
0.00954
Jurs Pnsa 1
589.618
Jurs Pnsa 2
-1443.68
Jurs Pnsa 3
-80.5451
Jurs Ppsa 1
61.3477
Jurs Ppsa 3
6.21642
Jurs Wnsa 1
383.821
Jurs Wnsa 2
-939.786
Jurs Wnsa 3
-52.4321
Jurs Wpsa 1
39.9352
Jurs Wpsa 3
4.04668
Num Pi Bonds
0
Admet Psa 2 D
100.4
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.031
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.451
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
4.524
Admet Ext Ppb
-1.39585
Drug Likeness
0.278
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
6
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
4.75754
Shadow Xyfrac
0.51761
Shadow Xzfrac
0.67198
Shadow Yzfrac
0.66598
Strain Energy
22.44
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
395.173
Molecular Sasa
629.851
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7062
Shadow Ylength
12.1984
Shadow Zlength
4.72735
Admet Bbb Level
4
Isomeric Smiles
CCC(C)/C=C(\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
Molecular Savol
555.36
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61242
Admet Solubility
-4.099
Canonical Smiles
CCC(C)C=C(C)C=CC=CC(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
Herb Alias Names
54278-73-83-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
Minimized Energy
6.73
Molecular Volume
320.7
Molecular Weight
395.4 g/mol
Num Macro Chains
0
Molecular Formula
C23H25NO5
Molecular Formula
C23H25NO5
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
171.96
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-6.489
Admet Ext Hepatotoxic
-1.89638
Admet Unknown Alog P98
1
Molecular Surface Area
420.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
98.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
13.8577
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9116
Admet Ext Ppb Applicability#Mdpvalue
0.000197
Molecular Fractional Polar Surface Area
0.233
Admet Ext Hepatotoxic Applicability#Md
9.96144
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.097759