Compound ID	CDAMM01101
Common name	Sempervirenoside B
IUPAC name	[5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
Molecular formula	C₄₀H₅₀O₂₀

Experimental data

Retention time	0.29
Adduct	[M+K]+
Actual mz	889.255
Theoretical mz	889.253
Error	1.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.853

Identifiers and class information

Inchi key	OQCRMRUPRKFSAM-BOIDXZOKNA-N
Smiles	O=C(OC1C(OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C(=C3OC2C=5C=CC(OC)=CC5)CC=C(C)C)C(O)C1OC6OCC(O)C(O)C6O)C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00006057
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14633790
PlantCyc ID
UNPD ID	UNPD131407
Coconut ID	CNP0193687
LipidMAPS ID	LMPK12112022
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	20
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	850.823
Computed dipole moment(dipole)	4.328
Total solvent accessible surface area (SASA)	1120
Hydrophobic component of SASA (FOSA)	612.062
Hydrophilic component of SASA (FISA)	361.211
Pie component of the SASA (PISA)	146.728
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2281
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	26.9
Free energy of solvation of dipole (dip^2/V)	0.0082136
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0679327
Globularity descriptor (glob)	0.74822
Predicted polarizability in cubic angstroms (QPpolrz)	73.691
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.858
Predicted octanol/gas partition coefficient (QPlogPoct)	51.777
Predicted water/gas partition coefficient (QPlogPw)	39.671
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.638
Predicted aqueous solubility (QPlogS)	-3.678
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.276
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.306
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.72
Predicted brain/blood partition coefficient (QPlogBB)	-4.943
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.171
Predicted skin permeability, log Kp (QPlogKp)	-5.74
PM3 calculated ionization potential (IP(ev))	8.865
PM3 calculated electron affinity (EA(eV))	0.652
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-1.337
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)	296.015
Number of nitrogen and oxygen atoms (#NandO)	20
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
O76074	PDE5A	Phosphodiesterase 5A	T07663	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1