Compound ID	CDAMM01598
Common name	Spongipregnoloside A
IUPAC name	1-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular formula	C₃₃H₅₀O₁₁

Experimental data

Retention time	14.03
Adduct	[M+H]+
Actual mz	623.342
Theoretical mz	623.342
Error	1.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8717

Identifiers and class information

Inchi key	BXARCUHDNQOUJG-BQTXKVTDNA-N
Smiles	O=C(C1=CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)CCC4(C)C3CCC12C)C
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
KNApSAcK ID	C00032189
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73114182
PlantCyc ID
UNPD ID	UNPD105525
Coconut ID	CNP0227140
LipidMAPS ID
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)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	622.751
Computed dipole moment(dipole)	7.164
Total solvent accessible surface area (SASA)	846.035
Hydrophobic component of SASA (FOSA)	563.006
Hydrophilic component of SASA (FISA)	231.106
Pie component of the SASA (PISA)	51.922
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1748.34
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	19
Free energy of solvation of dipole (dip^2/V)	0.0293526
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0550099
Globularity descriptor (glob)	0.829586
Predicted polarizability in cubic angstroms (QPpolrz)	56.605
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.492
Predicted octanol/gas partition coefficient (QPlogPoct)	38.591
Predicted water/gas partition coefficient (QPlogPw)	28.536
Predicted octanol/water partition coefficient (QPlogPo/w)	0.55
Predicted aqueous solubility (QPlogS)	-3.437
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.331
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.537
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	63.726
Predicted brain/blood partition coefficient (QPlogBB)	-2.398
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.232
Predicted skin permeability, log Kp (QPlogKp)	-4.444
PM3 calculated ionization potential (IP(ev))	9.393
PM3 calculated electron affinity (EA(eV))	0.146
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.621
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	23.587
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)	179.27
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
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
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	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
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP