Compound ID	CDAMM00731
Common name	Euglobal Ia1
IUPAC name	1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
Molecular formula	C₂₃H₃₀O₅

Experimental data

Retention time	13.99
Adduct	[M+H]+
Actual mz	387.211
Theoretical mz	387.216
Error	13.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8973

Identifiers and class information

Inchi key	GCAXPYWXIWWHHT-UHFFFAOYNA-N
Smiles	O=CC=1C(O)=C(C=O)C=2OC3(C=CC(CC3C(C2C1O)CC(C)C)C(C)C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0030032
KNApSAcK ID	C00002989
FooDB ID	FDB001330
DrugBank ID
ChEBI ID	CHEBI:4919
Pubchem Compound ID	3530567
PlantCyc ID
UNPD ID	UNPD102363
Coconut ID	CNP0240325
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	386.487
Computed dipole moment(dipole)	4.648
Total solvent accessible surface area (SASA)	663.311
Hydrophobic component of SASA (FOSA)	430.414
Hydrophilic component of SASA (FISA)	191.03
Pie component of the SASA (PISA)	41.867
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1241.6
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0174013
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.84224
Predicted polarizability in cubic angstroms (QPpolrz)	39.44
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.387
Predicted octanol/gas partition coefficient (QPlogPoct)	15.497
Predicted water/gas partition coefficient (QPlogPw)	5.542
Predicted octanol/water partition coefficient (QPlogPo/w)	4.052
Predicted aqueous solubility (QPlogS)	-5.422
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.825
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.284
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	152.885
Predicted brain/blood partition coefficient (QPlogBB)	-1.654
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	64.975
Predicted skin permeability, log Kp (QPlogKp)	-4.221
PM3 calculated ionization potential (IP(ev))	9.273
PM3 calculated electron affinity (EA(eV))	0.65
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.788
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.769
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)	113.247
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SwissTargetPrediction
P35968	KDR	Vascular endothelial growth factor receptor 2	T80975	SwissTargetPrediction
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P21964	COMT	Catechol O-methyltransferase (by homology)	T76904	SwissTargetPrediction
P07858	CTSB	Cathepsin (B and K)	T61746	SwissTargetPrediction
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction
P34972	CNR2	Cannabinoid receptor 2	T37693	SwissTargetPrediction
P51679	CCR4	C-C chemokine receptor type 4	T06955	SwissTargetPrediction
P14625	HSP90B1	Endoplasmin	T81311	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T80975	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P35968	KDR
T80975	DI0095	Colorectal cancer	[ICD-11: 2B91]	P35968	KDR
T80975	DI0160	Gastrointestinal stromal tumour	[ICD-11: 2B5B]	P35968	KDR
T80975	DI0244	Malignant digestive organ neoplasm	[ICD-11: 2C11]	P35968	KDR
T80975	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P35968	KDR
T80975	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35968	KDR
T80975	DI0395	Stomach cancer	[ICD-11: 2B72]	P35968	KDR
T80975	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P35968	KDR
T80975	DI0407	Thyroid cancer	[ICD-11: 2D10]	P35968	KDR
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T76904	DI0331	Parkinsonism	[ICD-11: 8A00]	P21964	COMT
T61746	DI0023	Alopecia	[ICD-11: ED70]	P07858	CTSB
T61746	DI0025	Alzheimer disease	[ICD-11: 8A20]	P07858	CTSB
T61746	DI0037	Asthma	[ICD-11: CA23]	P07858	CTSB
T61746	DI0055	Bone cancer	[ICD-11: 2B5Z]	P07858	CTSB
T61746	DI0060	Brain cancer	[ICD-11: 2A00]	P07858	CTSB
T61746	DI0067	Cardiac arrest	[ICD-11: MC82]	P07858	CTSB
T61746	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	P07858	CTSB
T61746	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P07858	CTSB
T61746	DI0087	Chronic pain	[ICD-11: MG30]	P07858	CTSB
T61746	DI0110	Cystic fibrosis	[ICD-11: CA25]	P07858	CTSB
T61746	DI0124	Digestive system disease	[ICD-11: DE2Z]	P07858	CTSB
T61746	DI0178	Hepatic fibrosis/cirrhosis	[ICD-11: DB93]	P07858	CTSB
T61746	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P07858	CTSB
T61746	DI0253	Meningioma	[ICD-11: 2A01]	P07858	CTSB
T61746	DI0262	Metastatic tumour	[ICD-11: 2D50-2E2Z]	P07858	CTSB
T61746	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P07858	CTSB
T61746	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	P07858	CTSB
T61746	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P07858	CTSB
T61746	DI0351	Psoriasis	[ICD-11: EA90]	P07858	CTSB
T61746	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P07858	CTSB
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2
T06955	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P51679	CCR4
T06955	DI0379	Sezary syndrome	[ICD-11: 2B02]	P51679	CCR4
T81311	DI0238	Lung cancer	[ICD-11: 2C25]	P14625	HSP90B1