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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19200
- Core Entity Id
- 24521
- Source Entity Count
- 1
- Preferred Name
- Filicinic acid
- Name En
- Pubchem Id
- 550690
- Smiles Canonical
- CC1(C)C(O)=CC(=O)C=C1O
- Molecular Formula
- C8H10O3
- Molecular Weight
- 154.1650
- Inchikey
- ZAQQZMZXYOTJAB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3
- Isomeric Smiles
- CC1(C(=CC(=CC1=O)O)O)C
- Cas Id
- 2065-00-1
- Ob Score
- 94.0260
- Mol Logp
- 1.4791
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5550
- Polar Surface Area
- 57.5300
- Molecular Volume
- 125.5300
- Alogp
- 0.6500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Filicinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Filicinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Filicinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Filicinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Filicinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Filicinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Male Fern Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2065-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2065-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71593
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71593
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20879159
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20879159
Role
alias
Source
HERB_v2
Preferred
No
Name
Filicinsaure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Filicinsaure
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3482759
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3482759
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
filicinicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
贯众GUAN ZHONGMale Fern Rhizome2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2065-00-13,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneCHEBI:71593DTXSID20879159FilicinsaureSCHEMBL3482759ZAQQZMZXYOTJAB-UHFFFAOYSA-Nfilicinicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
2065-00-1
Herb
HBIN026497
Npass
NPC68298
Tcmid
309617796
Tcmsp
MOL002611
Sym Map
SMIT04823
Pub Chem
550690
Tcmbank
TCMBANKIN037555
Etcm Ingredient
Filicinic acid
Itcmdb Generated
ITX-INGREDIENT-E0641E8CD50F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.36852
Jx
3.01772
Jy
3.14063
Bic
0.62209
Cic
1.0909
Phi
1.69869
Sic
0.68465
Log D
-0.753
Sc 0
11
Sc 1
11
Sc 2
17
Type
Other ingredients
Alog P
0.65
Chi 0
8.64626
Chi 1
4.94239
Chi 2
5.20003
In Ch I
InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3
Mol Wt
154.165
Pmi X
51.7826
Cas Id
2065-00-1
Energy
4.78
Sc 3 C
7
Sc 3 P
20
Smiles
C1(O[H])=C([H])C(=O)C([H])=C(O[H])C1(C([H])([H])[H])C([H])([H])[H]
Zagreb
56
Chi 3 C
1.6076
Chi 3 P
4.05207
Chi V 0
6.45737
Chi V 1
3.30603
Chi V 2
3.08652
Kappa 1
9.0909
Kappa 2
2.80276
Kappa 3
1.6
Mol Log P
1.4791
Sc 3 Ch
0
Version
v1
Alog P Mr
42.818
Chi 3 Ch
0
Dipole X
-0.86883
Dipole Y
-1.59118
Dipole Z
-0.08146
Iac Mean
1.44116
In Ch Ikey
ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
94.02694.02644194.02644145
Suppress
0
Tcm Name
贯众
Admet Bbb
-0.886
Chi V 3 C
0.94714
Chi V 3 P
1.83865
Es Sum D O
10.698
Es Sum T N
0
E Adj Equ
103.673
E Adj Mag
172.974
Hba Count
1
Hbd Count
2
Iac Total
30.2645
Jurs Rasa
0.54213
Jurs Rncg
0.32702
Jurs Rncs
13.9456
Jurs Rpcg
0.46417
Jurs Rpcs
3.58754
Jurs Rpsa
0.45786
Jurs Sasa
296.262
Jurs Tasa
160.615
Jurs Tpsa
135.647
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
39.8061
Shadow Xz
29.3333
Shadow Yz
27.5988
Shadow Nu
1.44803
Tcm Name2
GUAN ZHONG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3081.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.81475
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
18.434
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.1693
Kappa 2 Am
2.28729
Kappa 3 Am
1.24665
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.221
Es Sum Dss C
-0.566
Es Sum S Ch3
3.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-161.007
Jurs Dpsa 3
52.5819
Jurs Fnsa 1
0.77173
Jurs Fnsa 2
-0.85933
Jurs Fnsa 3
-0.16934
Jurs Fpsa 1
0.22826
Jurs Fpsa 2
0.08986
Jurs Fpsa 3
0.00815
Jurs Pnsa 1
228.635
Jurs Pnsa 2
-254.585
Jurs Pnsa 3
-50.1669
Jurs Ppsa 1
67.6273
Jurs Ppsa 3
2.41508
Jurs Wnsa 1
67.7357
Jurs Wnsa 2
-75.4239
Jurs Wnsa 3
-14.8625
Jurs Wpsa 1
20.0354
Jurs Wpsa 3
0.71549
Num Pi Bonds
0
Tcm Name En
Male Fern Rhizome
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
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
-0.812
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
0.65
Admet Ext Ppb
-7.56913
Drug Likeness
0.555
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
2
Es Count Dss C
3
Es Count S Ch3
2
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.52745
Shadow Xyfrac
0.59059
Shadow Xzfrac
0.60426
Shadow Yzfrac
0.59293
Strain Energy
2.87
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
154.063
Molecular Sasa
303.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.38406
Shadow Ylength
8.03908
Shadow Zlength
5.78997
Admet Bbb Level
3
Isomeric Smiles
CC1(C(=CC(=CC1=O)O)O)C
Molecular Savol
266.762
Molecule Weight
154.18
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.6172
Admet Solubility
-0.697
Canonical Smiles
CC1(C(=CC(=CC1=O)O)O)C
Herb Alias Names
2065-00-13,5-Dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-oneFilicinsaureSCHEMBL34827592,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-CHEBI:71593DTXSID20879159ZAQQZMZXYOTJAB-UHFFFAOYSA-N
Minimized Energy
1.91
Molecular Weight
154.060
Molecular Volume
125.53
Molecular Weight
154.163
Num Macro Chains
0
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.214
Admet Ext Hepatotoxic
-2.44649
Admet Unknown Alog P98
0
Molecular Surface Area
171.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
8.21558
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.59775
Admet Ext Ppb Applicability#Mdpvalue
0.999949
Molecular Fractional Polar Surface Area
0.334
Admet Ext Hepatotoxic Applicability#Md
6.81546
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.547951
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998065
Quantitative Estimate Of Drug Likeness（Qed）
0.478