Compound ID	CDAMM00962
Common name	Caffeoylcycloartenol
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-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular formula	C₃₉H₅₆O₄

Experimental data

Retention time	14.78
Adduct	[M+H]+
Actual mz	589.427
Theoretical mz	589.425
Error	3.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0661

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0040807
KNApSAcK ID
FooDB ID	FDB020623
DrugBank ID
ChEBI ID
Pubchem Compound ID	163054201
PlantCyc ID
UNPD ID	UNPD26129
Coconut ID	CNP0339396
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	588.869
Computed dipole moment(dipole)	3.039
Total solvent accessible surface area (SASA)	1000.56
Hydrophobic component of SASA (FOSA)	704.634
Hydrophilic component of SASA (FISA)	137.524
Pie component of the SASA (PISA)	158.398
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1935.39
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0047717
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.004947
Globularity descriptor (glob)	0.750647
Predicted polarizability in cubic angstroms (QPpolrz)	66.392
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.015
Predicted octanol/gas partition coefficient (QPlogPoct)	26.909
Predicted water/gas partition coefficient (QPlogPw)	8.311
Predicted octanol/water partition coefficient (QPlogPo/w)	9.07
Predicted aqueous solubility (QPlogS)	-11.408
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.842
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.322
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	491.77
Predicted brain/blood partition coefficient (QPlogBB)	-1.666
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	229.711
Predicted skin permeability, log Kp (QPlogKp)	-2.536
PM3 calculated ionization potential (IP(ev))	8.923
PM3 calculated electron affinity (EA(eV))	0.808
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	2.72
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)	77.019
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
P02766	TTR	Transthyretin	T86462	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P49810	PSEN2	Gamma-secretase	T99204	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	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
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
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
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