Compound ID	CDAMM01838
Common name	3alpha-Angeloyloxy-2beta,15,16-trihydroxy-ent-labda-7,13E-dien-2-O-beta-[fucopyranoside-4\'-O-acetate]
IUPAC name	[3-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-5-(4,5-dihydroxy-3-methylidenepentyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
Molecular formula	C₃₃H₅₂O₁₀

Experimental data

Retention time	13.39
Adduct	[M+H]+
Actual mz	609.368
Theoretical mz	609.363
Error	8.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.777

Identifiers and class information

Inchi key	UHUVXQZKXHSANE-DQITZCSBNA-N
Smiles	O=C(OC1C(OC2OC(C)C(OC(=O)C)C(O)C2O)CC3(C)C(C(=CCC3C1(C)C)C)CCC(=C)C(O)CO)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00023195
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163106167
PlantCyc ID
UNPD ID
Coconut ID	CNP0426148
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	14
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.768
Computed dipole moment(dipole)	7.403
Total solvent accessible surface area (SASA)	929.941
Hydrophobic component of SASA (FOSA)	660.941
Hydrophilic component of SASA (FISA)	209.164
Pie component of the SASA (PISA)	59.837
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1872.33
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	14.2
Free energy of solvation of dipole (dip^2/V)	0.0292692
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0305396
Globularity descriptor (glob)	0.790009
Predicted polarizability in cubic angstroms (QPpolrz)	60.359
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.275
Predicted octanol/gas partition coefficient (QPlogPoct)	34.093
Predicted water/gas partition coefficient (QPlogPw)	20.544
Predicted octanol/water partition coefficient (QPlogPo/w)	3.372
Predicted aqueous solubility (QPlogS)	-5.572
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.852
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.215
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	102.896
Predicted brain/blood partition coefficient (QPlogBB)	-2.515
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	42.352
Predicted skin permeability, log Kp (QPlogKp)	-3.819
PM3 calculated ionization potential (IP(ev))	9.782
PM3 calculated electron affinity (EA(eV))	0.08
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	0.246
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.751
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)	159.532
Number of nitrogen and oxygen atoms (#NandO)	10
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