Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10008
- Core Entity Id
- 14291
- Source Entity Count
- 1
- Preferred Name
- Albaspidin pp
- Name En
- Pubchem Id
- 14378645
- Smiles Canonical
- *C(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O
- Molecular Formula
- C23H28O8
- Molecular Weight
- 432.4690
- Inchikey
- OSNBXNLYRFGLMG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h26-29H,7-9H2,1-6H3
- Isomeric Smiles
- CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8009
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4630
- Polar Surface Area
- 149.1900
- Molecular Volume
- 346.4200
- Alogp
- 1.4040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albaspidin pp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Albaspidin pp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
albaspidin-PP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
albaspidin-PP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL484218
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484218
Role
alias
Source
HERB_v2
Preferred
No
Name
albaspidin P-P
Role
alias
Source
itcmdb_public
Preferred
No
Name
albaspidin P-P
Role
alias
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
albaspidin-PP贯众Dryopteris CrassirhizomaCHEMBL484218albaspidin P-P2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015071
Tcmid
854
Pub Chem
14378645
Tcmbank
TCMBANKIN012440TCMBANKIN038383
Etcm Ingredient
albaspidin-PP
Itcmdb Generated
ITX-INGREDIENT-71FD12A2354EITX-INGREDIENT-E8A64BD5ACA9
Attributes
Merged source attributes and domain-specific metadata.
Log D
-1.282
Alog P
1.404
In Ch I
InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h26-29H,7-9H2,1-6H3
Mol Wt
432.4690000000002
Energy
36.48
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])[H])=O)C2=O)O[H])C1=O)O[H]
37 Flag
37
C Count
21
Mol Log P
3.800900000000002
N Count
0
O Count
8
P Count
0
S Count
0
Alog P Mr
105.697
In Ch Ikey
OSNBXNLYRFGLMG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
贯众
Es Sum D O
49.192
Es Sum T N
0
Hba Count
4
Hbd Count
4
Num Atoms
30
Num Bonds
31
Num Rings
2
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/albaspidin-PP.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
41.768
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Num Hdonors
4
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
-7.015
Es Sum S Ch3
7.104
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
-0.635
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-2.918
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Ext Ppb
-4.52275
Drug Likeness
0.463
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
23
Num Ring Bonds
12
Organic Count
29
Strain Energy
25.58
Es Count Ss Ch2
2
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
403.139
Molecular Sasa
569.822
Num Metal Atoms
0
Num Rings9 Plus
0
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O
Molecular Savol
500.84
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88881
Canonical Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O
Herb Alias Names
albaspidin P-PCHEMBL484218
Minimized Energy
10.9
Molecular Weight
432.180
Molecular Volume
346.42
Molecular Weight
403.403
Num Macro Chains
0
Molecular Formula
C23H28O8
Molecular Formula
C21H23*O8
Molecular Formula
C23H28O8
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
30
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
266.014
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-4.006
Admet Ext Hepatotoxic
1.28992
Molecular Surface Area
456.34
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
0.466
Admet Ext Ppb Applicability#Md
9.45327
Fda Maximum Daily Dose (Fdamdd)
0.276
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.54252
Admet Ext Ppb Applicability#Mdpvalue
0.980826
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
8.43887
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.570041
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.73199
Quantitative Estimate Of Drug Likeness（Qed）
0.573