Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11874
- Core Entity Id
- 16364
- Source Entity Count
- 1
- Preferred Name
- Avicennin
- Name En
- Pubchem Id
- 5321265
- Smiles Canonical
- CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- AKGXRWOSGJLLNQ-VOTSOKGWSA-N
- Inchi
- InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+
- Isomeric Smiles
- CC(=C)/C=C/C1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5751
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6130
- Polar Surface Area
- 44.7600
- Molecular Volume
- 265.1300
- Alogp
- 4.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Avicennin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Avicennin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Avicennin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
avicennin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
BDBM50428434
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50428434
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2334004
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2334004
Role
alias
Source
itcmdb_public
Preferred
No
Name
鹰不泊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING BU BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Avicenna’s Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50428434CHEMBL2334004鹰不泊YING BU BOAvicenna’s Pricklyash
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017404
Npass
NPC50720
Tcmid
2035
Pub Chem
5321265
Tcmbank
TCMBANKIN003080TCMBANKIN054908
Etcm Ingredient
Avicennin
Itcmdb Generated
ITX-INGREDIENT-2439AFC1C869ITX-INGREDIENT-A6FDC93F495C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.17769
Jx
2.25829
Jy
2.35593
Bic
0.62461
Cic
1.40726
Phi
4.13297
Sic
0.69306
Log D
4.136
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
4.136
Chi 0
17.4828
Chi 1
11.3205
Chi 2
11.1878
In Ch I
InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+
Mol Wt
324.3760000000001
Pmi X
243.232
Energy
45.93
Sc 3 C
12
Sc 3 P
51
Smiles
CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
Zagreb
130
Chi 3 C
2.72052
Chi 3 P
8.45848
Chi V 0
14.3042
Chi V 1
7.71859
Chi V 2
6.40548
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.90772
Mol Log P
4.575100000000004
Sc 3 Ch
0
Alog P Mr
96.765
Chi 3 Ch
0
Dipole X
4.25844
Dipole Y
-3.3827
Dipole Z
-0.10964
Iac Mean
1.34858
In Ch Ikey
AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Is Chiral
0
Tcm Name
鹰不泊
Admet Bbb
0.427
Chi V 3 C
1.35033
Chi V 3 P
3.81161
Es Sum D O
11.764
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
59.3379
Jurs Rasa
0.85339
Jurs Rncg
0.20106
Jurs Rncs
1.03405
Jurs Rpcg
0.34636
Jurs Rpcs
3.3462
Jurs Rpsa
0.1466
Jurs Sasa
529.246
Jurs Tasa
451.654
Jurs Tpsa
77.5917
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
90.1548
Shadow Xz
48.706
Shadow Yz
40.0273
Shadow Nu
2.38122
Tcm Name2
YING BU BO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/753.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.43958
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
0
Es Sum Ss O
17.224
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.583
Kappa 2 Am
5.98152
Kappa 3 Am
3.07042
Num Hdonors
0
Num Chains
6
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.979
Es Sum Aas N
0
Es Sum D Ch2
3.871
Es Sum Dds N
0
Es Sum Ds Ch
10.797
Es Sum Dss C
0.467
Es Sum S Ch3
7.427
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.524
Jurs Dpsa 3
42.9044
Jurs Fnsa 1
0.73668
Jurs Fnsa 2
-1.27466
Jurs Fnsa 3
-0.06525
Jurs Fpsa 1
0.26331
Jurs Fpsa 2
0.22083
Jurs Fpsa 3
0.01582
Jurs Pnsa 1
389.885
Jurs Pnsa 2
-674.606
Jurs Pnsa 3
-34.5308
Jurs Ppsa 1
139.361
Jurs Ppsa 3
8.37362
Jurs Wnsa 1
206.345
Jurs Wnsa 2
-357.032
Jurs Wnsa 3
-18.2753
Jurs Wpsa 1
73.756
Jurs Wpsa 3
4.4317
Num Pi Bonds
0
Tcm Name En
Avicenna’s Pricklyash
Admet Psa 2 D
44.091
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
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
-0.449
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
4.136
Admet Ext Ppb
2.6368
Drug Likeness
0.613
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
2
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.02877
Shadow Xyfrac
0.55665
Shadow Xzfrac
0.59476
Shadow Yzfrac
0.5885
Strain Energy
30.02
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
324.136
Molecular Sasa
529.337
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9643
Shadow Ylength
11.5981
Shadow Zlength
5.86434
Admet Bbb Level
1
Isomeric Smiles
CC(=C)/C=C/C1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
Molecular Savol
467.999
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52447
Admet Solubility
-5.563
Canonical Smiles
CC(=C)C=CC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC
Herb Alias Names
CHEMBL2334004BDBM50428434
Minimized Energy
15.91
Molecular Weight
324.140
Molecular Volume
265.13
Molecular Weight
324.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.586
Admet Ext Hepatotoxic
-3.72201
Admet Unknown Alog P98
0
Molecular Surface Area
346
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
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.116
Admet Ext Ppb Applicability#Md
13.4748
Fda Maximum Daily Dose (Fdamdd)
0.402
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.7403
Admet Ext Ppb Applicability#Mdpvalue
0.000972
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
11.5553
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000915
Quantitative Estimate Of Drug Likeness（Qed）
0.613