Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10004
- Core Entity Id
- 14286
- Source Entity Count
- 1
- Preferred Name
- Albaspidin ap
- Name En
- Pubchem Id
- 25096734
- Smiles Canonical
- CCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O
- Molecular Formula
- C22H26O8
- Molecular Weight
- 418.4420
- Inchikey
- KINDGCLGBSBXOD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3
- Isomeric Smiles
- CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
- Cas Id
- Ob Score
- 24.4440
- Mol Logp
- 3.4108
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4960
- Polar Surface Area
- 149.1900
- Molecular Volume
- 345.0500
- Alogp
- 1.4140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albaspidin AP
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Albaspidin Ap
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Albaspidin ap
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albaspidin ap
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
albaspidin-AP
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
2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
59092-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
59092-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030573554
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030573554
Role
alias
Source
itcmdb_public
Preferred
No
Name
AlbaspidinAP
Role
alias
Source
HERB_v2
Preferred
No
Name
AlbaspidinAP
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3706849
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3706849
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-70673
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-70673
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6936
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6936
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0200
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0200
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20527285
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20527285
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
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
Name
albaspidin ap
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
albaspidin-AP贯众Dryopteris Crassirhizoma2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one59092-91-0AKOS030573554AlbaspidinAPCHEMBL3706849DA-70673FS-6936HY-N0200MFCD205272852.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
HBIN015067
Npass
NPC188157
Tcmid
850
Tcmsp
MOL002633
Sym Map
SMIT04843
Pub Chem
25096734
Tcmbank
TCMBANKIN000525TCMBANKIN044132
Etcm Ingredient
Albaspidin AP
Itcmdb Generated
ITX-INGREDIENT-013A4A8C3B06ITX-INGREDIENT-F2C5FB0D9097
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.15591
Jx
2.60871
Jy
2.71385
Bic
0.59709
Cic
1.75097
Phi
6.03874
Sic
0.64315
Log D
-1.272
Sc 0
30
Sc 1
31
Sc 2
50
Type
Other ingredients
Alog P
1.414
Chi 0
23.3424
Chi 1
13.616
Chi 2
13.8633
In Ch I
InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3
Mol Wt
418.4420000000001
Pmi X
224.338
Energy
29.1
Sc 3 C
20
Sc 3 P
70
Smiles
C([H])([H])([H])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]
Zagreb
162
37 Flag
37
Chi 3 C
3.93635
Chi 3 P
12.3135
Chi V 0
17.8361
Chi V 1
9.47869
Chi V 2
8.51947
C Count
22
Kappa 1
26.2539
Kappa 2
9.0944
Kappa 3
4.32
Mol Log P
3.410800000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
111.526
Chi 3 Ch
0
Dipole X
-4.53834
Dipole Y
-2.02829
Dipole Z
-0.40207
Iac Mean
1.44451
In Ch Ikey
KINDGCLGBSBXOD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.44424.4444348
Suppress
0
Tcm Name
贯众
Chi V 3 C
2.30167
Chi V 3 P
5.7212
Es Sum D O
50.051
Es Sum T N
0
E Adj Equ
462.942
E Adj Mag
664.386
Hba Count
4
Hbd Count
4
Iac Total
80.8929
Jurs Rasa
0.65235
Jurs Rncg
0.1268
Jurs Rncs
1.76622
Jurs Rpcg
0.14108
Jurs Rpcs
0.9541
Jurs Rpsa
0.34764
Jurs Sasa
584.975
Jurs Tasa
381.611
Jurs Tpsa
203.363
Num Atoms
30
Num Bonds
31
Num Rings
2
Shadow Xy
102.986
Shadow Xz
68.2449
Shadow Yz
39.8667
Shadow Nu
2.51419
Tcm Name2
MAO GUAN ZHONG
V Adj Equ
325.587
V Adj Mag
369.16
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/albaspidin-AP.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
4.98719
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
42.092
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.756
Kappa 2 Am
7.62597
Kappa 3 Am
3.49027
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
-7.227
Es Sum S Ch3
8.191
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.034
Jurs Dpsa 3
84.6384
Jurs Fnsa 1
0.84021
Jurs Fnsa 2
-2.41086
Jurs Fnsa 3
-0.13185
Jurs Fpsa 1
0.15978
Jurs Fpsa 2
0.22318
Jurs Fpsa 3
0.01283
Jurs Pnsa 1
491.504
Jurs Pnsa 2
-1410.29
Jurs Pnsa 3
-77.1285
Jurs Ppsa 1
93.4706
Jurs Ppsa 3
7.50985
Jurs Wnsa 1
287.518
Jurs Wnsa 2
-824.985
Jurs Wnsa 3
-45.1183
Jurs Wpsa 1
54.678
Jurs Wpsa 3
4.39307
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)
Admet Psa 2 D
152.465
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
-0.653
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-2.957
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
1.414
Admet Ext Ppb
-4.52275
Drug Likeness
0.496
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
6
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
26
Num Ring Bonds
12
Organic Count
30
Rad Of Gyration
3.42338
Shadow Xyfrac
0.66869
Shadow Xzfrac
0.61379
Shadow Yzfrac
0.65081
Strain Energy
18.11
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
418.163
Molecular Sasa
588.07
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7195
Shadow Ylength
9.21148
Shadow Zlength
6.65003
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
Molecular Savol
512.633
Molecule Weight
418.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.78146
Admet Solubility
-2.753
Canonical Smiles
CCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
Herb Alias Names
59092-91-02-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneAlbaspidinAPCHEMBL3706849HY-N0200MFCD20527285AKOS030573554FS-6936DA-70673
Minimized Energy
10.99
Molecular Weight
418.160
Molecular Volume
345.05
Molecular Weight
418.437
Num Macro Chains
0
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Num Rotatable Bonds
5
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
-4.345
Admet Ext Hepatotoxic
0.962196
Admet Unknown Alog P98
0
Molecular Surface Area
452.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
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
0.452
Admet Ext Ppb Applicability#Md
9.59057
Fda Maximum Daily Dose (Fdamdd)
0.601
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.63697
Admet Ext Ppb Applicability#Mdpvalue
0.969775
Molecular Fractional Polar Surface Area
0.33
Admet Ext Hepatotoxic Applicability#Md
8.69336
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.532255
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.612511
Quantitative Estimate Of Drug Likeness（Qed）
0.601