Compound ID	CDAMM01800
Common name	Echinodone
IUPAC name	[2,8,10,14,18,18-hexamethyl-6-(2-methylprop-1-enyl)-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl] acetate
Molecular formula	C₃₂H₄₈O₄

Experimental data

Retention time	15.6
Adduct	[M+NH4]+
Actual mz	514.39
Theoretical mz	514.389
Error	1.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.584

Identifiers and class information

Inchi key	ACPQHJVBMJBRJO-BZZCOUAPNA-N
Smiles	O=C(OC1C(OC2CC3(C4=C(CCC3(C)C2C1C)C5(C)CCC(=O)C(C)(C)C5CC4)C)C=C(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00023809
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162915968
PlantCyc ID
UNPD ID	UNPD112786
Coconut ID	CNP0185160
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	496.729
Computed dipole moment(dipole)	2.322
Total solvent accessible surface area (SASA)	793.053
Hydrophobic component of SASA (FOSA)	706.219
Hydrophilic component of SASA (FISA)	81.831
Pie component of the SASA (PISA)	5.002
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1580.72
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0034112
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.827497
Predicted polarizability in cubic angstroms (QPpolrz)	55.87
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.358
Predicted octanol/gas partition coefficient (QPlogPoct)	21.494
Predicted water/gas partition coefficient (QPlogPw)	7.392
Predicted octanol/water partition coefficient (QPlogPo/w)	6.271
Predicted aqueous solubility (QPlogS)	-7.935
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.135
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.347
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1659.18
Predicted brain/blood partition coefficient (QPlogBB)	-0.354
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	855.125
Predicted skin permeability, log Kp (QPlogKp)	-2.818
PM3 calculated ionization potential (IP(ev))	9.295
PM3 calculated electron affinity (EA(eV))	-0.784
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.597
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)	65.846
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
P49356	FNTB	Farnesyl protein transferase	T13127	SwissTargetPrediction
P05771	PRKCB	Protein kinase C beta	T40276	SwissTargetPrediction
P50579	METAP2	Methionine aminopeptidase 2	T75596	SwissTargetPrediction
P25024	CXCR1	Interleukin-8 receptor A	T00884	SwissTargetPrediction
P55085	F2RL1	Proteinase-activated receptor 2	T62841	SwissTargetPrediction
P01584	IL1B	Interleukin-1 beta	T42000	SwissTargetPrediction
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA
P05129	PRKCG	Protein kinase C gamma	T47107	SwissTargetPrediction
P41252	IARS	Isoleucyl-tRNA synthetase	T46515	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T40276	DI0123	Diffuse large B-cell lymphoma	[ICD-11: 2A81]	P05771	PRKCB
T40276	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P05771	PRKCB
T40276	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P05771	PRKCB
T75596	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P50579	METAP2
T00884	DI0324	Pain	[ICD-11: MG30-MG3Z]	P25024	CXCR1
T62841	DI0087	Chronic pain	[ICD-11: MG30]	P55085	F2RL1
T42000	DI0267	Mineral excesses	[ICD-11: 5B91]	P01584	IL1B
T42000	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P01584	IL1B
T42000	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01584	IL1B
T42000	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01584	IL1B
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1
T47107	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P05129	PRKCG
T47107	DI0248	Mastocytosis	[ICD-11: 2A21]	P05129	PRKCG