Compound ID	CDAMM02615
Common name	Planifolin
IUPAC name	9-hydroxy-10-[(10-hydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-9-yl)oxy]-5,7-dimethoxy-3-methylbenzo[g]isochromen-1-one
Molecular formula	C₃₁H₂₆O₁₀

Experimental data

Retention time	12.54
Adduct	[M+H]+
Actual mz	559.161
Theoretical mz	559.16
Error	1.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7337

Identifiers and class information

Inchi key	AFCSPOKMAFUNHQ-UGPWUYPHNA-N
Smiles	O=C1OC(=CC=2C(OC)=C3C=C(OC)C=C(O)C3=C(OC4=CC(OC)=CC=5C=C6C(C(=O)OC(C)C6)=C(O)C45)C12)C
Superclass	Organoheterocyclic compounds
Class	Naphthopyrans

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00046318
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10507032
PlantCyc ID
UNPD ID	UNPD115841
Coconut ID	CNP0159831
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)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	558.54
Computed dipole moment(dipole)	9.416
Total solvent accessible surface area (SASA)	795.929
Hydrophobic component of SASA (FOSA)	482.154
Hydrophilic component of SASA (FISA)	135.209
Pie component of the SASA (PISA)	178.566
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1529.16
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.057983
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0109934
Globularity descriptor (glob)	0.80648
Predicted polarizability in cubic angstroms (QPpolrz)	52.254
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.836
Predicted octanol/gas partition coefficient (QPlogPoct)	24.33
Predicted water/gas partition coefficient (QPlogPw)	12.308
Predicted octanol/water partition coefficient (QPlogPo/w)	4.471
Predicted aqueous solubility (QPlogS)	-6.276
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.603
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.515
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	517.269
Predicted brain/blood partition coefficient (QPlogBB)	-1.244
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	242.612
Predicted skin permeability, log Kp (QPlogKp)	-2.71
PM3 calculated ionization potential (IP(ev))	8.219
PM3 calculated electron affinity (EA(eV))	1.262
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.711
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.737
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)	136.164
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
P37023	ACVRL1	Serine/threonine-protein kinase receptor R3	T36959	SEA
P16234	PDGFRA	Platelet-derived growth factor receptor	T53524	SEA
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
Q9NZ70	TAK1	TGF-beta-activated kinase 1	T04361	SEA
Q9UK17	KCND3	Voltage-gated potassium channel Kv4.3	T74500	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T36959	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P37023	ACVRL1
T53524	DI0160	Gastrointestinal stromal tumour	[ICD-11: 2B5B]	P16234	PDGFRA
T53524	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P16234	PDGFRA
T53524	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P16234	PDGFRA
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T04361	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q9NZ70	TAK1
T74500	DI0004	Acidosis	[ICD-11: 5C73]	Q9UK17	KCND3