Compound ID	CDAMM01770
Common name	Notoginsenoside R10
IUPAC name	1-[3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular formula	C₃₀H₅₀O₉

Experimental data

Retention time	3.55
Adduct	[M+H]+
Actual mz	555.345
Theoretical mz	555.352
Error	12.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3113

Identifiers and class information

Inchi key	MFXYPCMYAZAZDX-UHFFFAOYNA-N
Smiles	O=C(C)C1CCC2(C)C1C(O)CC3C4(C)CCC(O)C(C)(C)C4C(OC5OC(CO)C(O)C(O)C5O)CC32C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0039051
KNApSAcK ID	C00030855
FooDB ID	FDB018548
DrugBank ID
ChEBI ID
Pubchem Compound ID	131752529
PlantCyc ID
UNPD ID	UNPD199615
Coconut ID	CNP0359813
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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	554.72
Computed dipole moment(dipole)	6.118
Total solvent accessible surface area (SASA)	774.232
Hydrophobic component of SASA (FOSA)	530.168
Hydrophilic component of SASA (FISA)	244.064
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1581.83
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	15.6
Free energy of solvation of dipole (dip^2/V)	0.0236588
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0493548
Globularity descriptor (glob)	0.848008
Predicted polarizability in cubic angstroms (QPpolrz)	50.73
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.763
Predicted octanol/gas partition coefficient (QPlogPoct)	34.665
Predicted water/gas partition coefficient (QPlogPw)	25.19
Predicted octanol/water partition coefficient (QPlogPo/w)	0.719
Predicted aqueous solubility (QPlogS)	-3.617
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.025
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.991
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	48.023
Predicted brain/blood partition coefficient (QPlogBB)	-2.302
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.584
Predicted skin permeability, log Kp (QPlogKp)	-5.057
PM3 calculated ionization potential (IP(ev))	10.241
PM3 calculated electron affinity (EA(eV))	-0.6
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.355
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	35.33
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)	156.019
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
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
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P01584	IL1B	Interleukin-1 beta	T42000	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T25307	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P51449	RORC
T25307	DI0107	Crohn disease	[ICD-11: DD70]	P51449	RORC
T25307	DI0238	Lung cancer	[ICD-11: 2C25]	P51449	RORC
T25307	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P51449	RORC
T25307	DI0351	Psoriasis	[ICD-11: EA90]	P51449	RORC
T25307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P51449	RORC
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
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
T42000	DI0267	Mineral excesses	[ICD-11: 5B91]	P01584	IL1B
T42000	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P01584	IL1B
T42000	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01584	IL1B
T42000	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01584	IL1B