Compound ID	CDAMM01119
Common name	Acutissimatriterpene A
IUPAC name	(5S,8R)-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18R,19R)-9-(1,3-benzodioxol-5-yl)-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-19-yl]-8-methoxy-8-methyl-1,6-dioxaspiro[4.4]non-3-en-2-one
Molecular formula	C₄₀H₅₀O₈

Experimental data

Retention time	16.56
Adduct	[M+H]+
Actual mz	659.357
Theoretical mz	659.358
Error	2.54
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2062

Identifiers and class information

Inchi key	FMFUJZHVPRHFHL-RHVZMVPJNA-N
Smiles	O=C1OC2(OCC(OC)(C)C2)C=C1C3CCC45CC35CCC6C7(C)CC=C8CC(OCC8(C)C7CC(O)C64C)C9=CC=C%10OCOC%10=C9
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00038359
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	24862482
PlantCyc ID
UNPD ID	UNPD1412
Coconut ID	CNP0267427
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	2
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	658.83
Computed dipole moment(dipole)	7.186
Total solvent accessible surface area (SASA)	892.826
Hydrophobic component of SASA (FOSA)	661.258
Hydrophilic component of SASA (FISA)	67.756
Pie component of the SASA (PISA)	163.812
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1836.54
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.4
Free energy of solvation of dipole (dip^2/V)	0.0281173
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105284
Globularity descriptor (glob)	0.812328
Predicted polarizability in cubic angstroms (QPpolrz)	67.624
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.835
Predicted octanol/gas partition coefficient (QPlogPoct)	29.644
Predicted water/gas partition coefficient (QPlogPw)	13.725
Predicted octanol/water partition coefficient (QPlogPo/w)	6.589
Predicted aqueous solubility (QPlogS)	-8.54
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.511
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.35
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2256.16
Predicted brain/blood partition coefficient (QPlogBB)	-0.242
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1192.07
Predicted skin permeability, log Kp (QPlogKp)	-1.999
PM3 calculated ionization potential (IP(ev))	8.907
PM3 calculated electron affinity (EA(eV))	0.666
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.622
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)	98.516
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names