Compound ID	CDAMM01332
Common name	3alpha-Angeloyloxy-2beta,15-dihydroxy-ent-labda-7,13E-dien-2-O-beta-fucopyranoside
IUPAC name	[5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
Molecular formula	C₃₁H₅₀O₈

Experimental data

Retention time	10.91
Adduct	[M+H]+
Actual mz	551.362
Theoretical mz	551.358
Error	5.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1343

Identifiers and class information

Inchi key	ABAMJPLUWDIGKU-ZBPFJUIONA-N
Smiles	O=C(OC1C(OC2OC(C)C(O)C(O)C2O)CC3(C)C(C(=CCC3C1(C)C)C)CCC(=CCO)C)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00023192
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163017707
PlantCyc ID
UNPD ID	UNPD164934
Coconut ID	CNP0293643
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	550.731
Computed dipole moment(dipole)	2.138
Total solvent accessible surface area (SASA)	874.983
Hydrophobic component of SASA (FOSA)	662.934
Hydrophilic component of SASA (FISA)	166.712
Pie component of the SASA (PISA)	45.337
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1743.17
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	12.2
Free energy of solvation of dipole (dip^2/V)	0.0026223
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0278863
Globularity descriptor (glob)	0.800555
Predicted polarizability in cubic angstroms (QPpolrz)	56.335
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.689
Predicted octanol/gas partition coefficient (QPlogPoct)	31.066
Predicted water/gas partition coefficient (QPlogPw)	18.496
Predicted octanol/water partition coefficient (QPlogPo/w)	3.663
Predicted aqueous solubility (QPlogS)	-5.638
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.49
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.975
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	260
Predicted brain/blood partition coefficient (QPlogBB)	-1.894
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	115.347
Predicted skin permeability, log Kp (QPlogKp)	-3.28
PM3 calculated ionization potential (IP(ev))	9.467
PM3 calculated electron affinity (EA(eV))	-0.055
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	0.376
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.657
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)	127.983
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names