Compound ID	CDAMM01180
Common name	Sanchinoside B1
IUPAC name	2-[[3,12-dihydroxy-17-(6-hydroxy-6-methylhept-2-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₆H₆₂O₉

Experimental data

Retention time	20.45
Adduct	[M+H]+
Actual mz	639.453
Theoretical mz	639.446
Error	10.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7484

Identifiers and class information

Inchi key	SLPPUMWTJMNBCW-VXLYETTFNA-N
Smiles	OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CCCC(O)(C)C)C)CCC43C)C5(C)CCC(O)C(C)(C)C25)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0037129
KNApSAcK ID	C00031282
FooDB ID	FDB016123
DrugBank ID
ChEBI ID
Pubchem Compound ID	73157286
PlantCyc ID
UNPD ID	UNPD134578
Coconut ID	CNP0256092
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	638.88
Computed dipole moment(dipole)	2.835
Total solvent accessible surface area (SASA)	925.01
Hydrophobic component of SASA (FOSA)	692.583
Hydrophilic component of SASA (FISA)	230.489
Pie component of the SASA (PISA)	1.938
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1902.85
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	14.35
Free energy of solvation of dipole (dip^2/V)	0.0042242
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0410445
Globularity descriptor (glob)	0.802828
Predicted polarizability in cubic angstroms (QPpolrz)	61.027
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.831
Predicted octanol/gas partition coefficient (QPlogPoct)	38.529
Predicted water/gas partition coefficient (QPlogPw)	24.825
Predicted octanol/water partition coefficient (QPlogPo/w)	2.849
Predicted aqueous solubility (QPlogS)	-5.245
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.954
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.732
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	64.592
Predicted brain/blood partition coefficient (QPlogBB)	-2.664
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.603
Predicted skin permeability, log Kp (QPlogKp)	-4.416
PM3 calculated ionization potential (IP(ev))	9.358
PM3 calculated electron affinity (EA(eV))	-1.101
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.196
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	50.111
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)	149.344
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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	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