Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10688
- Core Entity Id
- 15042
- Source Entity Count
- 1
- Preferred Name
- Anacaridic acid d
- Name En
- Pubchem Id
- Smiles Canonical
- C=CC/C=C/C/C=C\CCCCCCCc1cccc(O)c1C(=O)O
- Molecular Formula
- C22H30O3
- Molecular Weight
- 342.4720
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 26.7760
- Mol Logp
- 6.8100
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 57.5300
- Molecular Volume
- 291.5400
- Alogp
- 6.8100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anacaridic Acid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anacaridic acid D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anacaridic acid D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anacaridic acid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anacaridic acid d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
anacaridic acid d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白果BAI GUOGinkgo Nut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015970
Tcmid
30595
Tcmsp
MOL011053
Sym Map
SMIT12008SMIT19088
Tcmbank
TCMBANKIN041997
Etcm Ingredient
Anacaridic acid D
Itcmdb Generated
ITX-INGREDIENT-DC0BCBF7AD77
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61947
Jx
2.08604
Jy
2.12355
Bic
0.72389
Cic
1.02438
Phi
11.2408
Sic
0.77941
Log D
5.337
Sc 0
25
Sc 1
25
Sc 2
29
Alog P
6.81
Chi 0
18.3302
Chi 1
12.1639
Chi 2
9.52094
Pmi X
143.831
Energy
18.27
Sc 3 C
4
Sc 3 P
33
Smiles
c1(O[H])c(C(=O)O[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])\C([H])=C([H])\C([H])([H])C([H])=C([H])[H])c([H])c([H])c1[H]
Zagreb
108
Chi 3 C
0.84681
Chi 3 P
6.88404
Chi V 0
14.9925
Chi V 1
9.11506
Chi V 2
6.12574
Kappa 1
23.04
Kappa 2
15.0963
Kappa 3
10.6667
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.242
Chi 3 Ch
0
Dipole X
14.298
Dipole Y
10.0886
Dipole Z
0.00065
Iac Mean
1.23464
Is Chiral
0
Ob Score
26.77626.77626526.77626515
Suppress
1
Tcm Name
白果
Chi V 3 C
0.27475
Chi V 3 P
4.06777
Es Sum D O
11.201
Es Sum T N
0
E Adj Equ
278.592
E Adj Mag
339.763
Hba Count
1
Hbd Count
1
Iac Total
67.9057
Jurs Rasa
0.8092
Jurs Rncg
0.17858
Jurs Rncs
6.65894
Jurs Rpcg
0.63997
Jurs Rpcs
6.6465
Jurs Rpsa
0.19079
Jurs Sasa
648.583
Jurs Tasa
524.836
Jurs Tpsa
123.746
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
110.475
Shadow Xz
68.5151
Shadow Yz
23.2813
Shadow Nu
6.93953
Tcm Name2
BAI GUO
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/419.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
17.499
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
18.845
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0734
Kappa 2 Am
13.3352
Kappa 3 Am
9.17936
Num Chains
4
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
4.919
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.63
Es Sum Aas N
0
Es Sum D Ch2
3.676
Es Sum Dds N
0
Es Sum Ds Ch
10.617
Es Sum Dss C
-1.057
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-600.761
Jurs Dpsa 3
71.6756
Jurs Fnsa 1
0.96313
Jurs Fnsa 2
-1.94181
Jurs Fnsa 3
-0.1041
Jurs Fpsa 1
0.03686
Jurs Fpsa 2
0.01687
Jurs Fpsa 3
0.00641
Jurs Pnsa 1
624.672
Jurs Pnsa 2
-1259.42
Jurs Pnsa 3
-67.5147
Jurs Ppsa 1
23.9111
Jurs Ppsa 3
4.1609
Jurs Wnsa 1
405.151
Jurs Wnsa 2
-816.838
Jurs Wnsa 3
-43.7889
Jurs Wpsa 1
15.5083
Jurs Wpsa 3
2.69869
Num Pi Bonds
0
Tcm Name En
Ginkgo Nut
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
9.331
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
6.81
Admet Ext Ppb
2.61381
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
1
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
5.63904
Shadow Xyfrac
0.54392
Shadow Xzfrac
0.8534
Shadow Yzfrac
0.79545
Strain Energy
18.94
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
342.219
Molecular Sasa
638.36
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.6037
Shadow Ylength
8.60484
Shadow Zlength
3.40133
Admet Bbb Level
4
Molecular Savol
555.863
Molecule Weight
342.52
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.047219
Admet Solubility
-4.987
Minimized Energy
-0.67
Molecular Weight
342.220
Molecular Volume
291.54
Molecular Weight
342.472
Num Macro Chains
0
Molecular Formula
C22H30O3
Molecular Formula
C22H30O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12008.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-7.777
Admet Ext Hepatotoxic
-13.1087
Admet Unknown Alog P98
0
Molecular Surface Area
390.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.179
Admet Ext Ppb Applicability#Md
13.0298
Fda Maximum Daily Dose (Fdamdd)
0.218
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3394
Admet Ext Ppb Applicability#Mdpvalue
0.005064
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
12.1746
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.339