Compound ID	CDAMM00278
Common name	Collettiside I
IUPAC name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5\'R,6R,7S,8R,9S,12S,13R,16S)-5\',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2\'-oxane]-16-yl]oxyoxane-3,4,5-triol
Molecular formula	C₃₃H₅₂O₈

Experimental data

Retention time	49.767
Adduct	[M+H]+
Actual mz	577.378
Theoretical mz	577.373
Error	7.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.44

Identifiers and class information

Inchi key	IQGPVLVWUUPQMQ-FVINQWEUSA-N
Smiles	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
Superclass	Benzenoids
Class	Phenanthrenes and derivatives

Plant source

Tribulus terrestris L.

Piper longum L.

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

External sources

HMDB ID	HMDB0029310
KNApSAcK ID	C00030141
FooDB ID	FDB000367
DrugBank ID
ChEBI ID	CHEBI:74020
Pubchem Compound ID	11827970
PlantCyc ID
UNPD ID	UNPD122051
Coconut ID
LipidMAPS ID	LMST01080094
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	576.769
Computed dipole moment(dipole)	4.459
Total solvent accessible surface area (SASA)	912.177
Hydrophobic component of SASA (FOSA)	708.293
Hydrophilic component of SASA (FISA)	174.64
Pie component of the SASA (PISA)	29.243
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1764.1
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.7
Free energy of solvation of dipole (dip^2/V)	0.0112731
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0256529
Globularity descriptor (glob)	0.774048
Predicted polarizability in cubic angstroms (QPpolrz)	60.23
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.045
Predicted octanol/gas partition coefficient (QPlogPoct)	32.32
Predicted water/gas partition coefficient (QPlogPw)	19.14
Predicted octanol/water partition coefficient (QPlogPo/w)	3.87
Predicted aqueous solubility (QPlogS)	-7.195
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.24
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.328
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	218.668
Predicted brain/blood partition coefficient (QPlogBB)	-1.802
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	95.661
Predicted skin permeability, log Kp (QPlogKp)	-3.963
PM3 calculated ionization potential (IP(ev))	9.499
PM3 calculated electron affinity (EA(eV))	-1.034
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.686
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.525
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)	115.686
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q15125	EBP	Anti-estrogen binding site (AEBS)	T25317	SEA
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SEA
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction and SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25317	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q15125	EBP
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A