Compound ID	CDAMM01173
Common name	Marianoside B
IUPAC name	2-(hydroxymethyl)-6-[[4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Molecular formula	C₃₇H₆₂O₆

Experimental data

Retention time	17.69
Adduct	[M+H]+
Actual mz	603.456
Theoretical mz	603.462
Error	11.06
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0874

Identifiers and class information

Inchi key	PHOVCZWDVRTEJJ-RRYRNIOWNA-N
Smiles	OCC1OC(OC2CCC3(C4=C(CCC3C2(C)C)C5(C)CCC(C(C)CCC(=C)C(C)C)C5(C)CC4)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00030740
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:66675
Pubchem Compound ID	73049179
PlantCyc ID
UNPD ID	UNPD154908
Coconut ID	CNP0285622
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	12
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	602.893
Computed dipole moment(dipole)	3.445
Total solvent accessible surface area (SASA)	959.797
Hydrophobic component of SASA (FOSA)	787.358
Hydrophilic component of SASA (FISA)	146.095
Pie component of the SASA (PISA)	26.344
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1931.68
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	10.2
Free energy of solvation of dipole (dip^2/V)	0.0061442
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0212545
Globularity descriptor (glob)	0.781524
Predicted polarizability in cubic angstroms (QPpolrz)	63.698
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.183
Predicted octanol/gas partition coefficient (QPlogPoct)	32.466
Predicted water/gas partition coefficient (QPlogPw)	16.46
Predicted octanol/water partition coefficient (QPlogPo/w)	5.693
Predicted aqueous solubility (QPlogS)	-7.629
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.234
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.193
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	407.832
Predicted brain/blood partition coefficient (QPlogBB)	-1.754
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	187.64
Predicted skin permeability, log Kp (QPlogKp)	-2.967
PM3 calculated ionization potential (IP(ev))	9.182
PM3 calculated electron affinity (EA(eV))	-0.962
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	1.17
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	81.085
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)	98.017
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
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
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1