Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10007
- Core Entity Id
- 14289
- Source Entity Count
- 1
- Preferred Name
- Albaspidin pb
- Name En
- Pubchem Id
- 91936206
- Smiles Canonical
- *C(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)C1=O
- Molecular Formula
- C24H30O8
- Molecular Weight
- 446.4960
- Inchikey
- DHDKERNIQKEWLF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H30O8/c1-7-9-14(26)16-18(28)12(20(30)24(5,6)22(16)32)10-11-17(27)15(13(25)8-2)21(31)23(3,4)19(11)29/h11-12,15-16H,7-10H2,1-6H3
- Isomeric Smiles
- CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC
- Cas Id
- Ob Score
- Mol Logp
- 1.6838
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5390
- Polar Surface Area
- 149.1900
- Molecular Volume
- 357.4000
- Alogp
- 1.8600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albaspidin pb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albaspidin pb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
albaspidin-PB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
albaspidin-pb
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50191689
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50191689
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL424703
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL424703
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
毛贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champion Wood Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
albaspidin-PB贯众Dryopteris CrassirhizomaBDBM50191689CHEMBL4247032.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal毛贯众MAO GUAN ZHONGChampion Wood Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015070
Tcmid
853
Pub Chem
91936206
Tcmbank
TCMBANKIN010226TCMBANKIN039381
Etcm Ingredient
albaspidin-pb
Itcmdb Generated
ITX-INGREDIENT-58EFB7EB985BITX-INGREDIENT-743C4CD0ED9A
Attributes
Merged source attributes and domain-specific metadata.
Log D
-0.826
Alog P
1.86
In Ch I
InChI=1S/C24H30O8/c1-7-9-14(26)16-18(28)12(20(30)24(5,6)22(16)32)10-11-17(27)15(13(25)8-2)21(31)23(3,4)19(11)29/h11-12,15-16H,7-10H2,1-6H3
Mol Wt
446.4960000000003
Energy
37.09
Smiles
[*]C(=O)C1=C(C(C([H])([H])[H])(C([H])([H])[H])C(O[H])=C(C([H])([H])C2=C(C(C([H])([H])[H])(C([H])([H])[H])C(O[H])=C(C(C([H])([H])C([H])([H])C([H])([H])[H])=O)C2=O)O[H])C1=O)O[H]
37 Flag
37
C Count
22
Mol Log P
1.683799999999999
N Count
0
O Count
8
P Count
0
S Count
0
Alog P Mr
110.298
In Ch Ikey
DHDKERNIQKEWLF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
贯众
Es Sum D O
49.619
Es Sum T N
0
Hba Count
4
Hbd Count
4
Num Atoms
31
Num Bonds
32
Num Rings
2
Tcm Name2
MAO GUAN ZHONG
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/albaspidin-PB.mol2
Reference
660
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
41.986
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Num Hdonors
0
Num Chains
15
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-6.913
Es Sum S Ch3
7.356
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Num Pi Bonds
0
Tcm Name En
Dryopteris Crassirhizoma
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.13
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-2.92
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Ext Ppb
-4.36519
Drug Likeness
0.539
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
12
Es Count S Ch3
5
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
8
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
12
Organic Count
30
Strain Energy
27.37
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
417.155
Molecular Sasa
594.602
Num Metal Atoms
0
Num Rings9 Plus
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC
Molecular Savol
521.352
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61587
Canonical Smiles
CCCC(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC
Herb Alias Names
CHEMBL424703BDBM50191689
Minimized Energy
9.72
Molecular Weight
446.190
Molecular Volume
357.4
Molecular Weight
417.429
Num Macro Chains
0
Molecular Formula
C24H30O8
Molecular Formula
C22H25*O8
Molecular Formula
C24H30O8
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
31
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
266.014
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-4.256
Admet Ext Hepatotoxic
1.22268
Molecular Surface Area
473.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
149.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.447
Admet Ext Ppb Applicability#Md
9.37946
Fda Maximum Daily Dose (Fdamdd)
0.159
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
7.91391
Admet Ext Ppb Applicability#Mdpvalue
0.985214
Molecular Fractional Polar Surface Area
0.314
Admet Ext Hepatotoxic Applicability#Md
8.6334
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.79954
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.642001
Quantitative Estimate Of Drug Likeness（Qed）
0.539