Compound ID	CDAMM01390
Common name	Oryzanol A
IUPAC name	[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular formula	C₄₀H₅₈O₄

Experimental data

Retention time	17.4
Adduct	[M+H]+
Actual mz	603.45
Theoretical mz	603.441
Error	13.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4992

Identifiers and class information

Inchi key	FODTZLFLDFKIQH-GHRIWEEINA-N
Smiles	O=C(OC1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(C)CCC=C(C)C)C=CC6=CC=C(O)C(OC)=C6
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

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

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0035891
KNApSAcK ID
FooDB ID	FDB005790
DrugBank ID
ChEBI ID	CHEBI:32345
Pubchem Compound ID	89468
PlantCyc ID
UNPD ID	UNPD30968
Coconut ID	CNP0177221
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	602.896
Computed dipole moment(dipole)	1.46
Total solvent accessible surface area (SASA)	1029.73
Hydrophobic component of SASA (FOSA)	796.646
Hydrophilic component of SASA (FISA)	89.752
Pie component of the SASA (PISA)	143.333
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1994.7
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0010686
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0033989
Globularity descriptor (glob)	0.744207
Predicted polarizability in cubic angstroms (QPpolrz)	68.622
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.956
Predicted octanol/gas partition coefficient (QPlogPoct)	25.907
Predicted water/gas partition coefficient (QPlogPw)	6.489
Predicted octanol/water partition coefficient (QPlogPo/w)	10.002
Predicted aqueous solubility (QPlogS)	-12.208
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.282
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.355
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1395.65
Predicted brain/blood partition coefficient (QPlogBB)	-1.12
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	709.312
Predicted skin permeability, log Kp (QPlogKp)	-1.709
PM3 calculated ionization potential (IP(ev))	8.876
PM3 calculated electron affinity (EA(eV))	0.76
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	3.01
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	62.69
Number of nitrogen and oxygen atoms (#NandO)	4
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
P05067	APP	Beta amyloid A4 protein	T87024	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O14684	PTGES	Prostaglandin E synthase	T02562	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P11388	TOP2A	DNA topoisomerase II alpha	T17048	SEA
Q09472	EP300	Histone acetyltransferase p300	T25956	SEA
P49810	PSEN2	Gamma-secretase	T99204	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q04760	GLO1	Glyoxalase I	T88285	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
P49768	PSEN1	Presenilin 1	T93105	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	SEA
Q96BI3	APH1A	Gamma-secretase	T99840	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T02562	DI0025	Alzheimer disease	[ICD-11: 8A20]	O14684	PTGES
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T17048	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11388	TOP2A
T17048	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P11388	TOP2A
T17048	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11388	TOP2A
T25956	DI0346	Prostate cancer	[ICD-11: 2C82]	Q09472	EP300
T25956	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q09472	EP300
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T93105	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49768	PSEN1
T93105	DI0380	Shoulder lesion	[ICD-11: FB53]	P49768	PSEN1
T93105	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49768	PSEN1
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A
T99840	DI0119	Desmoid tumour	[ICD-11: 2F7C]	Q96BI3	APH1A