Peltatol C



Compound IDCDAMM00794
Common namePeltatol C
IUPAC name3-[2-hydroxy-4-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)phenoxy]-5-(3,7,11-trimethyldodeca-1,6,10-trien-3-yl)benzene-1,2-diol
Molecular formulaC42H58O4

Experimental data

Retention time15.34
Adduct[M+Na]+
Actual mz649.424
Theoretical mz649.423
Error1.51
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.287

Identifiers and class information

Inchi keyIIXXCYMHCAOUOF-RWHGWQAQNA-N
SmilesOC=1C=C(C=C(OC2=CC=C(C=C2O)C(C=C)(C)CCC=C(C)CCC=C(C)C)C1O)C(C=C)(C)CCC=C(C)CCC=C(C)C
SuperclassLignans, neolignans and related compounds
Class

Pharmacokinetic properties

Number of descriptor values(#stars)11
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)21
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)626.918
Computed dipole moment(dipole)5.113
Total solvent accessible surface area (SASA)1150.23
Hydrophobic component of SASA (FOSA)828.034
Hydrophilic component of SASA (FISA)140.68
Pie component of the SASA (PISA)181.515
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2229
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)2.75
Free energy of solvation of dipole (dip^2/V)0.0117307
Index of cohesive interaction in solids (ACxDN^.5/SA)0.004141
Globularity descriptor (glob)0.717443
Predicted polarizability in cubic angstroms (QPpolrz)71.3
Predicted hexadecane/gas partition coefficient (QPlogPC16)22.563
Predicted octanol/gas partition coefficient (QPlogPoct)29.348
Predicted water/gas partition coefficient (QPlogPw)7.149
Predicted octanol/water partition coefficient (QPlogPo/w)11.021
Predicted aqueous solubility (QPlogS)-12.364
Conformation-independent predicted aqueous solubility (CIQPlogS)-11.398
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.97
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)459.018
Predicted brain/blood partition coefficient (QPlogBB)-2.524
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)213.22
Predicted skin permeability, log Kp (QPlogKp)-1.457
PM3 calculated ionization potential (IP(ev))8.693
PM3 calculated electron affinity (EA(eV))0.12
Number of likely metabolic reactions (#metab)15
Prediction of binding to human serum albumin (QPlogKhsa)3.086
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)72.948
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)2
Number of violations of Jorgensen’s rule of three (RuleOfThree)2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q14534SQLESqualene monooxygenase (by homology)T93344SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

Copyright © 2025