Compound ID	CDAMM01824
Common name	Protoplumericin B
IUPAC name	methyl 4\'-[1-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]ethyl]-5\'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2\'-furan]-4-carboxylate
Molecular formula	C₃₆H₄₂O₂₀

Experimental data

Retention time	18.81
Adduct	[M+H]+
Actual mz	795.227
Theoretical mz	795.234
Error	9.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2525

Identifiers and class information

Inchi key	MZTHHZKTACHLMV-YENXBNNQNA-N
Smiles	O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(O)=C5
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	C00010739
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163034052
PlantCyc ID
UNPD ID	UNPD71782
Coconut ID	CNP0313283
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	15
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)	21
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	794.716
Computed dipole moment(dipole)	9.382
Total solvent accessible surface area (SASA)	1130.74
Hydrophobic component of SASA (FOSA)	461.76
Hydrophilic component of SASA (FISA)	440.857
Pie component of the SASA (PISA)	228.128
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2174.85
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	28.9
Free energy of solvation of dipole (dip^2/V)	0.0404711
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0766751
Globularity descriptor (glob)	0.717938
Predicted polarizability in cubic angstroms (QPpolrz)	69.578
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.885
Predicted octanol/gas partition coefficient (QPlogPoct)	53.524
Predicted water/gas partition coefficient (QPlogPw)	44.006
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.672
Predicted aqueous solubility (QPlogS)	-3.144
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.319
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.184
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.654
Predicted brain/blood partition coefficient (QPlogBB)	-6.404
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.179
Predicted skin permeability, log Kp (QPlogKp)	-6.825
PM3 calculated ionization potential (IP(ev))	9.2
PM3 calculated electron affinity (EA(eV))	0.993
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-2.028
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	332.089
Number of nitrogen and oxygen atoms (#NandO)	20
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG