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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29487
- Core Entity Id
- 35960
- Source Entity Count
- 1
- Preferred Name
- Perlatolic acid
- Name En
- Pubchem Id
- 174857
- Smiles Canonical
- CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
- Molecular Formula
- C25H32O7
- Molecular Weight
- 444.5240
- Inchikey
- UTAQXQVSEKIWBB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)
- Isomeric Smiles
- CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
- Cas Id
- 529-47-5
- Ob Score
- 3.6760
- Mol Logp
- 5.4892
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2250
- Polar Surface Area
- 113.2900
- Molecular Volume
- 385.8700
- Alogp
- 7.0130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Perlatolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Perlatolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Perlatolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Perlatolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Perlatolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Hydroxy-4-((2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy)-6-pentylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-4-((2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy)-6-pentylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amyl-4-(2-amyl-6-hydroxy-4-methoxy-benzoyl)oxy-6-hydroxy-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentyl-phenyl)carbonyloxy-6-pentyl-benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-4-[(2-hydroxy-4-methoxy-6-pentylphenyl)-oxomethoxy]-6-pentylbenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
529-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-47-5
Role
alias
Source
TCMBank
Preferred
No
Name
529-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS138684
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:144187
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144187
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2006643
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2006643
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60200943
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60200943
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_015815
Role
alias
Source
TCMBank
Preferred
No
Name
NSC646002
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC646002
Role
alias
Source
TCMBank
Preferred
No
Name
NSC646002
Role
alias
Source
HERB_v2
Preferred
No
Name
Perlatolinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Perlatolinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Perlatolinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Resorcylic acid, 6-pentyl-, 4-(2-hydroxy-6-pentyl-p-anisate)
Role
alias
Source
TCMBank
Preferred
No
Name
perlatolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
太白花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI BAI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stellate Cladonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Hydroxy-4-((2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy)-6-pentylbenzoic acid2-amyl-4-(2-amyl-6-hydroxy-4-methoxy-benzoyl)oxy-6-hydroxy-benzoic acid2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentyl-phenyl)carbonyloxy-6-pentyl-benzoic acid2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acid2-hydroxy-4-[(2-hydroxy-4-methoxy-6-pentylphenyl)-oxomethoxy]-6-pentylbenzoic acid529-47-5AIDS138684CHEBI:144187CHEMBL2006643DTXSID60200943NCI60_015815NSC646002Perlatolinic acidbeta-Resorcylic acid, 6-pentyl-, 4-(2-hydroxy-6-pentyl-p-anisate)perlatolicacid太白花TAI BAI HUAStellate Cladonia
Cross References
Trusted external identifiers retained for this final record.
Cas
529-47-5
Herb
HBIN039298
Npass
NPC237208
Tcmid
1695431774
Tcmsp
MOL005661
Sym Map
SMIT07386
Pub Chem
174857
Tcmbank
TCMBANKIN013477TCMBANKIN052441
Etcm Ingredient
Perlatolic acid
Itcmdb Generated
ITX-INGREDIENT-A60D57245D53ITX-INGREDIENT-722B3DA0A60D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76531
Jx
2.29828
Jy
2.40442
Bic
0.7028
Cic
1.23468
Phi
10.1526
Sic
0.75306
Log D
5.541
Sc 0
32
Sc 1
33
Sc 2
44
Type
Other ingredients
Alog P
7.013
Chi 0
23.673
Chi 1
15.3153
Chi 2
13.1611
In Ch I
InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29)
Mol Wt
444.5240000000003
Pmi X
491.732
Cas Id
529-47-5
Energy
57.89
Sc 3 C
10
Sc 3 P
56
Smiles
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
Zagreb
154
Chi 3 C
2.00424
Chi 3 P
10.1515
Chi V 0
18.9409
Chi V 1
11.0304
Chi V 2
7.76605
Kappa 1
28.2388
Kappa 2
14.4111
Kappa 3
8.3227
Mol Log P
5.489200000000005
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
120.863
Chi 3 Ch
0
Dipole X
-3.96554
Dipole Y
-1.00363
Dipole Z
0.04926
Iac Mean
1.37893
In Ch Ikey
UTAQXQVSEKIWBB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
3.6763.6762835423.676284
Suppress
0
Tcm Name
太白花
Chi V 3 C
0.68161
Chi V 3 P
5.30902
Es Sum D O
24.561
Es Sum T N
0
E Adj Equ
441.067
E Adj Mag
568.43
Hba Count
4
Hbd Count
2
Iac Total
88.2521
Jurs Rasa
0.68658
Jurs Rncg
0.12819
Jurs Rncs
4.64272
Jurs Rpcg
0.26428
Jurs Rpcs
2.61706
Jurs Rpsa
0.31341
Jurs Sasa
658.887
Jurs Tasa
452.379
Jurs Tpsa
206.508
Num Atoms
32
Num Bonds
33
Num Rings
2
Shadow Xy
134.029
Shadow Xz
51.1201
Shadow Yz
39.3743
Shadow Nu
4.71972
Tcm Name2
TAI BAI HUA
V Adj Equ
353.151
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6724.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.09086
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
30.2
Es Sum Ss O
10.679
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.8373
Kappa 2 Am
12.5742
Kappa 3 Am
7.04268
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.629
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.605
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.017
Es Sum S Ch3
5.589
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-409.632
Jurs Dpsa 3
88.1279
Jurs Fnsa 1
0.81085
Jurs Fnsa 2
-2.27672
Jurs Fnsa 3
-0.1154
Jurs Fpsa 1
0.18914
Jurs Fpsa 2
0.21521
Jurs Fpsa 3
0.01836
Jurs Pnsa 1
534.259
Jurs Pnsa 2
-1500.1
Jurs Pnsa 3
-76.029
Jurs Ppsa 1
124.628
Jurs Ppsa 3
12.0989
Jurs Wnsa 1
352.016
Jurs Wnsa 2
-988.395
Jurs Wnsa 3
-50.0945
Jurs Wpsa 1
82.1154
Jurs Wpsa 3
7.9718
Num Pi Bonds
0
Tcm Name En
Stellate Cladonia
Admet Psa 2 D
114.908
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.418
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
7
Num H Donors
3
Admet Alog P98
7.013
Admet Ext Ppb
3.00381
Drug Likeness
0.225
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
12
Organic Count
32
Rad Of Gyration
4.03396
Shadow Xyfrac
0.58694
Shadow Xzfrac
0.82802
Shadow Yzfrac
0.81382
Strain Energy
50.98
Es Count Ss Ch2
8
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
444.215
Molecular Sasa
716.029
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0699
Shadow Ylength
13.3772
Shadow Zlength
3.61671
Admet Bbb Level
4
Isomeric Smiles
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
Molecular Savol
623.594
Molecule Weight
444.57
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62914
Admet Solubility
-6.173
Canonical Smiles
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCC
Herb Alias Names
Perlatolinic acid529-47-5NSC646002CHEMBL20066432-Hydroxy-4-((2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy)-6-pentylbenzoic acid2-hydroxy-4-[(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy]-6-pentylbenzoic acid2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acidDTXSID60200943CHEBI:144187
Minimized Energy
6.91
Molecular Weight
444.210
Molecular Volume
385.87
Molecular Weight
444.52
Num Macro Chains
0
Molecular Formula
C25H32O7
Molecular Formula
C25H32O7
Molecular Formula
C25H32O7
Num Rotatable Bonds
12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
13
Molecular Polar Sasa
188.896
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-6.214
Admet Ext Hepatotoxic
2.32365
Admet Unknown Alog P98
0
Molecular Surface Area
476.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
113.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
13.1176
Fda Maximum Daily Dose (Fdamdd)
0.787
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.5492
Admet Ext Ppb Applicability#Mdpvalue
0.003723
Molecular Fractional Polar Surface Area
0.237
Admet Ext Hepatotoxic Applicability#Md
13.1363
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.225