Compound ID	CDAMM01311
Common name	Pittosporumxanthin B1
IUPAC name	6-[4-[8-[13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7,11-dimethyltrideca-2,4,6,8,10,12-hexaen-2-yl]-3,5,6-trimethyl-3-(4,8,12-trimethyltridecyl)-2,8,9,10-tetrahydro-1H-pyrano[3,2-f]chromen-9-yl]-3-methylbuta-1,3-dienyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Molecular formula	C₆₉H₁₀₄O₅

Experimental data

Retention time	21.74
Adduct	[M+Na]+
Actual mz	1035.78
Theoretical mz	1035.78
Error	3.65
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9958

Identifiers and class information

Inchi key	QTZBDYXGGHNDAL-BTQGZBLYNA-N
Smiles	OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C)C2OC=3C(=C(C=4OC(C)(CCC4C3CC2C=C(C=CC56OC6(C)CC(O)CC5(C)C)C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C)C)C(C)(C)C1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00040031
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162898008
PlantCyc ID
UNPD ID	UNPD134014
Coconut ID	CNP0165714
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	13
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)	29
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1013.58
Computed dipole moment(dipole)	5.36
Total solvent accessible surface area (SASA)	1744.62
Hydrophobic component of SASA (FOSA)	1579.99
Hydrophilic component of SASA (FISA)	82.956
Pie component of the SASA (PISA)	81.683
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	3503.18
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.9
Free energy of solvation of dipole (dip^2/V)	0.0082003
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0055932
Globularity descriptor (glob)	0.639398
Predicted polarizability in cubic angstroms (QPpolrz)	116.202
Predicted hexadecane/gas partition coefficient (QPlogPC16)	34.758
Predicted octanol/gas partition coefficient (QPlogPoct)	44.889
Predicted water/gas partition coefficient (QPlogPw)	8.367
Predicted octanol/water partition coefficient (QPlogPo/w)	17.959
Predicted aqueous solubility (QPlogS)	-20.7
Conformation-independent predicted aqueous solubility (CIQPlogS)	-17.624
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.756
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1618.92
Predicted brain/blood partition coefficient (QPlogBB)	-2.537
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	832.719
Predicted skin permeability, log Kp (QPlogKp)	0.024
PM3 calculated ionization potential (IP(ev))	8.206
PM3 calculated electron affinity (EA(eV))	0.694
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	5.584
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)	64.692
Number of nitrogen and oxygen atoms (#NandO)	5
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names