Compound ID	CDAMM01309
Common name	6-Geranylgeranyl 8\'-methyl 6,8\'-diapocarotene-6,8\'-dioate
IUPAC name	1-O-methyl 18-O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) 2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate
Molecular formula	C₄₃H₆₀O₄

Experimental data

Retention time	15.08
Adduct	[M+H]+
Actual mz	641.46
Theoretical mz	641.456
Error	5.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6971

Identifiers and class information

Inchi key	KJAWBWQJDQHEDL-KQTSZGLPSA-N
Smiles	O=C(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC)C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0034770
KNApSAcK ID	C00023150
FooDB ID	FDB013323
DrugBank ID
ChEBI ID
Pubchem Compound ID	162895953
PlantCyc ID
UNPD ID	UNPD176475
Coconut ID	CNP0163350
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	28
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.945
Computed dipole moment(dipole)	1.704
Total solvent accessible surface area (SASA)	1388.96
Hydrophobic component of SASA (FOSA)	1098.26
Hydrophilic component of SASA (FISA)	112.025
Pie component of the SASA (PISA)	178.679
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2503.38
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0011602
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.641937
Predicted polarizability in cubic angstroms (QPpolrz)	77.759
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.208
Predicted octanol/gas partition coefficient (QPlogPoct)	26.803
Predicted water/gas partition coefficient (QPlogPw)	2.803
Predicted octanol/water partition coefficient (QPlogPo/w)	13.113
Predicted aqueous solubility (QPlogS)	-15.885
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.829
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-8.178
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	858.16
Predicted brain/blood partition coefficient (QPlogBB)	-2.936
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	419.32
Predicted skin permeability, log Kp (QPlogKp)	-0.266
PM3 calculated ionization potential (IP(ev))	8.229
PM3 calculated electron affinity (EA(eV))	1.362
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	3.626
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)	72.784
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
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T93344	DI0118	Dermatophytosis	[ICD-11: 1F28]	Q14534	SQLE
T93344	DI0385	Skin fungal infection disorder	[ICD-11: EA60]	Q14534	SQLE
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1