Compound ID	CDAMM01472
Common name	Kleinioxanthrone 3
IUPAC name	(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate
Molecular formula	C₃₁H₄₂O₅

Experimental data

Retention time	4.61
Adduct	[M+Na]+
Actual mz	517.29
Theoretical mz	517.292
Error	4.48
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7516

Identifiers and class information

Inchi key	KLZLSRCDCWZALP-UHFFFAOYNA-N
Smiles	O=C(OC1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C31)C)CCCCCCCCCCCCCCC
Superclass	Benzenoids
Class	Anthracenes

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00037388
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	5318818
PlantCyc ID
UNPD ID	UNPD120648
Coconut ID	CNP0187900
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	17
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	494.67
Computed dipole moment(dipole)	6.51
Total solvent accessible surface area (SASA)	991.022
Hydrophobic component of SASA (FOSA)	663.488
Hydrophilic component of SASA (FISA)	132.643
Pie component of the SASA (PISA)	194.891
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1764.69
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0240189
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.712624
Predicted polarizability in cubic angstroms (QPpolrz)	55.414
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.778
Predicted octanol/gas partition coefficient (QPlogPoct)	19.901
Predicted water/gas partition coefficient (QPlogPw)	4.03
Predicted octanol/water partition coefficient (QPlogPo/w)	8.414
Predicted aqueous solubility (QPlogS)	-10.397
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.729
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.111
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	547.072
Predicted brain/blood partition coefficient (QPlogBB)	-2.202
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	257.755
Predicted skin permeability, log Kp (QPlogKp)	-1.645
PM3 calculated ionization potential (IP(ev))	9.224
PM3 calculated electron affinity (EA(eV))	0.619
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	2.083
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)	96.286
Number of nitrogen and oxygen atoms (#NandO)	5
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SwissTargetPrediction
Q8NER1	TRPV1	Vanilloid receptor	T83193	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P27695	APEX1	DNA-(apurinic or apyrimidinic site) lyase	T13348	SEA
P24723	PRKCH	Protein kinase C eta	T40149	SwissTargetPrediction
P05771	PRKCB	Protein kinase C beta	T40276	SwissTargetPrediction
Q02156	PRKCE	Protein kinase C epsilon	T00895	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P00390	GSR	Glutathione reductase	T30803	SEA
P53396	ACLY	ATP-citrate synthase	T52189	SEA
P05129	PRKCG	Protein kinase C gamma	T47107	SwissTargetPrediction
Q99677	LPAR4	Lysophosphatidic acid receptor 4	T58130	SEA
Q9NYN9	PTPN13	FAP-1 messenger RNA	T09672	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA
H3BPQ1	TCF4	Transcription factor 7-like 2	T54646	SEA
O75365	PTP4A3	Protein tyrosine phosphatase IVA 3	T78019	SEA
P26447	S100A4	S100 calcium-binding protein A4	T35265	SEA
Q9H6Q9	KIF20B	Kinesin-like protein KIF20B	T92865	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T83193	DI0163	General pain disorder	[ICD-11: 8E43]	Q8NER1	TRPV1
T13348	DI0365	Retinopathy	[ICD-11: 9B71]	P27695	APEX1
T13348	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P27695	APEX1
T40149	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P24723	PRKCH
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
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY
T47107	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P05129	PRKCG
T47107	DI0248	Mastocytosis	[ICD-11: 2A21]	P05129	PRKCG
T35265	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P26447	S100A4