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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25014
- Core Entity Id
- 30998
- Source Entity Count
- 1
- Preferred Name
- Lunularic acid
- Name En
- Pubchem Id
- 161413
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- GFSQDOUEUWXRSL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
- Cas Id
- 23255-59-6
- Ob Score
- 73.8346
- Mol Logp
- 2.5812
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7870
- Polar Surface Area
- 77.7600
- Molecular Volume
- 196.8800
- Alogp
- 3.4060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lunularic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lunularic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lunularic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lunularic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lunularic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23255-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
23255-59-6
Role
alias
Source
TCMBank
Preferred
No
Name
23255-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(p-hydroxyphenethyl)salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(p-hydroxyphenethyl)salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9ZQ3FYV21C
Role
alias
Source
HERB_v2
Preferred
No
Name
9ZQ3FYV21C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
C10268
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9ZQ3FYV21C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9ZQ3FYV21C
Role
alias
Source
itcmdb_public
Preferred
No
Name
lunularicacid
Role
alias
Source
TCMBank
Preferred
No
Name
八仙花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XIAN HUA;Marchantia sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Hydrangea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acid2-Hydroxy-6-(4-hydroxyphenethyl)benzoic acid23255-59-66-(p-hydroxyphenethyl)salicylic acid9ZQ3FYV21CBenzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-Benzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-C10268UNII-9ZQ3FYV21Clunularicacid八仙花BA XIAN HUA;Marchantia sp.Largeleaf Hydrangea
Cross References
Trusted external identifiers retained for this final record.
Cas
23255-59-6
Herb
HBIN033724
Npass
NPC283514
Tcmid
1307725555
Tcmsp
MOL007635
Sym Map
SMIT09032
Pub Chem
161413
Tcmbank
TCMBANKIN027226TCMBANKIN056394
Etcm Ingredient
Lunularic acid
Itcmdb Generated
ITX-INGREDIENT-AD1ABB0FC40DITX-INGREDIENT-DD1CCFDD29A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.0761
Jx
2.1311
Jy
2.19051
Bic
0.64693
Cic
1.17182
Phi
4.06437
Sic
0.72414
Log D
1.923
Sc 0
19
Sc 1
20
Sc 2
27
Type
Other ingredients
Alog P
3.406
Chi 0
13.8281
Chi 1
9.07538
Chi 2
8.19288
In Ch I
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
Mol Wt
258.273
Pmi X
86.6143
Cas Id
23255-59-6
Energy
29.86
Sc 3 C
6
Sc 3 P
33
Smiles
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
Zagreb
94
Chi 3 C
1.33961
Chi 3 P
6.28671
Chi V 0
10.2056
Chi V 1
5.89743
Chi V 2
4.28286
Kappa 1
15.39
Kappa 2
7.1358
Kappa 3
4.2314
Mol Log P
2.581200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.542
Chi 3 Ch
0
Dipole X
-0.164
Dipole Y
4.9118
Dipole Z
-0.0004
Iac Mean
1.41086
In Ch Ikey
GFSQDOUEUWXRSL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.8346125173.83461373.835
Suppress
0
Tcm Name
八仙花
Admet Bbb
-0.363
Chi V 3 C
0.46714
Chi V 3 P
2.96197
Es Sum D O
11.105
Es Sum T N
0
E Adj Equ
228.397
E Adj Mag
310.764
Hba Count
1
Hbd Count
2
Iac Total
46.5587
Jurs Rasa
0.60149
Jurs Rncg
0.20502
Jurs Rncs
10.6321
Jurs Rpcg
0.55374
Jurs Rpcs
5.48346
Jurs Rpsa
0.3985
Jurs Sasa
435.678
Jurs Tasa
262.056
Jurs Tpsa
173.622
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
75.3659
Shadow Xz
40.1653
Shadow Yz
22.3942
Shadow Nu
4.21555
Tcm Name2
BA XIAN HUA;Marchantia sp.
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/5000.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.91454
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
27.852
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4223
Kappa 2 Am
5.75332
Kappa 3 Am
3.25867
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.466
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.544
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.127
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
-374.813
Jurs Dpsa 3
69.0621
Jurs Fnsa 1
0.93014
Jurs Fnsa 2
-1.63747
Jurs Fnsa 3
-0.14817
Jurs Fpsa 1
0.06985
Jurs Fpsa 2
0.03695
Jurs Fpsa 3
0.01035
Jurs Pnsa 1
405.246
Jurs Pnsa 2
-713.406
Jurs Pnsa 3
-64.5508
Jurs Ppsa 1
30.4323
Jurs Ppsa 3
4.51122
Jurs Wnsa 1
176.556
Jurs Wnsa 2
-310.815
Jurs Wnsa 3
-28.1234
Jurs Wpsa 1
13.2587
Jurs Wpsa 3
1.96544
Num Pi Bonds
0
Tcm Name En
Largeleaf Hydrangea
Admet Psa 2 D
79.747
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.157
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
4
Num H Donors
3
Admet Alog P98
3.406
Admet Ext Ppb
-0.647537
Drug Likeness
0.787
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.22532
Shadow Xyfrac
0.63359
Shadow Xzfrac
0.82407
Shadow Yzfrac
0.79365
Strain Energy
30.48
Es Count Ss Ch2
2
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
258.089
Molecular Sasa
450.109
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3341
Shadow Ylength
8.29833
Shadow Zlength
3.40028
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
Molecular Savol
398.976
Molecule Weight
258.29
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.51638
Admet Solubility
-3.033
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
Herb Alias Names
23255-59-62-Hydroxy-6-(4-hydroxyphenethyl)benzoic acidBenzoic acid, 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(p-hydroxyphenethyl)salicylic acid2-Hydroxy-6-(2-(4-hydroxyphenyl)ethyl)benzoic acidUNII-9ZQ3FYV21C2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid9ZQ3FYV21CBenzoic acid, 2-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-
Minimized Energy
-0.62
Molecular Weight
258.090
Molecular Volume
196.88
Molecular Weight
258.27
Num Macro Chains
0
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.407
Admet Ext Hepatotoxic
-1.8861
Admet Unknown Alog P98
0
Molecular Surface Area
258.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.333
Admet Ext Ppb Applicability#Md
10.0645
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.704
Admet Ext Ppb Applicability#Mdpvalue
0.888725
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
9.11741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005521
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.398685
Quantitative Estimate Of Drug Likeness（Qed）
0.787