Compound ID	CDAMM02436
Common name	Cinnafragrin C
IUPAC name	[3-[8-acetyloxy-11-[(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)oxy]-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate
Molecular formula	C₅₁H₇₀O₁₄

Experimental data

Retention time	9
Adduct	[M+H]+
Actual mz	907.484
Theoretical mz	907.484
Error	0.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7355

Identifiers and class information

Inchi key	YTOQPRPHVXEGPA-QAXVGVRYNA-N
Smiles	O=CC1(O)C(=CC(OC(=O)C)C2C(C)(C)CCCC21C)C3OC4OC(OC5C6=C(C(=O)OC6)C7(C)CCCC(C)(C)C7C5OC(=O)C)C8=CC(OC(=O)C)C9C(C)(C)CCCC9(C)C84O3
Superclass	Organoheterocyclic compounds
Class	Naphthofurans

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00041441
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73236907
PlantCyc ID
UNPD ID	UNPD107122
Coconut ID	CNP0289663
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	6
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	907.106
Computed dipole moment(dipole)	9.653
Total solvent accessible surface area (SASA)	1033.34
Hydrophobic component of SASA (FOSA)	914.415
Hydrophilic component of SASA (FISA)	116.618
Pie component of the SASA (PISA)	2.307
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2390.99
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	17.6
Free energy of solvation of dipole (dip^2/V)	0.0389685
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0170321
Globularity descriptor (glob)	0.836836
Predicted polarizability in cubic angstroms (QPpolrz)	85.061
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.102
Predicted octanol/gas partition coefficient (QPlogPoct)	40.636
Predicted water/gas partition coefficient (QPlogPw)	20.271
Predicted octanol/water partition coefficient (QPlogPo/w)	5.974
Predicted aqueous solubility (QPlogS)	-6.745
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.967
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.183
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	776.262
Predicted brain/blood partition coefficient (QPlogBB)	-0.969
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	376.237
Predicted skin permeability, log Kp (QPlogKp)	-2.989
PM3 calculated ionization potential (IP(ev))	9.925
PM3 calculated electron affinity (EA(eV))	0.619
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.108
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.775
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)	199.311
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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