Compound ID	CDAMM01018
Common name	Solanesyl-PP
IUPAC name	3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl phosphono hydrogen phosphate
Molecular formula	C₄₅H₇₆O₇P₂

Experimental data

Retention time	15.87
Adduct	[M+H]+
Actual mz	791.523
Theoretical mz	791.514
Error	10.77
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8306

Identifiers and class information

Inchi key	IVLBHBFTRNVIAP-HUIBRQQWNA-N
Smiles	O=P(O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0002367
KNApSAcK ID	C00007289
FooDB ID	FDB022981
DrugBank ID
ChEBI ID	CHEBI:18144
Pubchem Compound ID	189181
PlantCyc ID	SOLANESYL-PYROPHOSPH
UNPD ID
Coconut ID	CNP0360113
LipidMAPS ID	LMPR03030007
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)	3
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	32
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	791.039
Computed dipole moment(dipole)	10.179
Total solvent accessible surface area (SASA)	1080.64
Hydrophobic component of SASA (FOSA)	900.315
Hydrophilic component of SASA (FISA)	145.263
Pie component of the SASA (PISA)	32.522
Weakly polar component of the SASA (WPSA)	2.534
Total solvent accesible volume (volume)	2449.74
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.0422944
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.813266
Predicted polarizability in cubic angstroms (QPpolrz)	71.648
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.037
Predicted octanol/gas partition coefficient (QPlogPoct)	28.068
Predicted water/gas partition coefficient (QPlogPw)	3.366
Predicted octanol/water partition coefficient (QPlogPo/w)	12.458
Predicted aqueous solubility (QPlogS)	-7.831
Conformation-independent predicted aqueous solubility (CIQPlogS)	-12.625
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	0.714
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.748
Predicted brain/blood partition coefficient (QPlogBB)	-2.823
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.733
Predicted skin permeability, log Kp (QPlogKp)	-1.01
PM3 calculated ionization potential (IP(ev))	8.66
PM3 calculated electron affinity (EA(eV))	0.078
Number of likely metabolic reactions (#metab)	27
Prediction of binding to human serum albumin (QPlogKhsa)	2.015
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.811
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)	117.368
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P48449	LSS	Lanosterol synthase	T56175	SEA
Q14534	SQLE	Squalene monooxygenase (by homology)	T93344	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SwissTargetPrediction and SEA
P53609	PGGT1B	Geranylgeranyl transferase type I	T76396	SwissTargetPrediction and SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
P53602	MVD	Diphosphomevalonate decarboxylase	T96862	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T56175	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P48449	LSS
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
T76396	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P53609	PGGT1B
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