Compound ID	CDAMM02028
Common name	Pseudoginsenoside Rc1
IUPAC name	[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular formula	C₅₀H₈₄O₁₉

Experimental data

Retention time	19.52
Adduct	[M+2H]2+
Actual mz	495.292
Theoretical mz	495.288
Error	7.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9701

Identifiers and class information

Inchi key	LBEQBAUYSPUYAY-UHFFFAOYNA-N
Smiles	O=C(OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(CO)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0040467
KNApSAcK ID	C00024138
FooDB ID	FDB020221
DrugBank ID
ChEBI ID
Pubchem Compound ID	73818238
PlantCyc ID
UNPD ID	UNPD15376
Coconut ID	CNP0240847
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)	25
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	989.202
Computed dipole moment(dipole)	8.386
Total solvent accessible surface area (SASA)	1180.09
Hydrophobic component of SASA (FOSA)	790.801
Hydrophilic component of SASA (FISA)	380.747
Pie component of the SASA (PISA)	8.544
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2649.75
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	29.95
Free energy of solvation of dipole (dip^2/V)	0.0265412
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0841739
Globularity descriptor (glob)	0.784729
Predicted polarizability in cubic angstroms (QPpolrz)	83.918
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.962
Predicted octanol/gas partition coefficient (QPlogPoct)	61.821
Predicted water/gas partition coefficient (QPlogPw)	45.303
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.194
Predicted aqueous solubility (QPlogS)	-2.825
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.41
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.056
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.428
Predicted brain/blood partition coefficient (QPlogBB)	-5.065
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.738
Predicted skin permeability, log Kp (QPlogKp)	-6.106
PM3 calculated ionization potential (IP(ev))	9.802
PM3 calculated electron affinity (EA(eV))	-0.725
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.144
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)	293.683
Number of nitrogen and oxygen atoms (#NandO)	19
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
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

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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2