Compound ID	CDAMM01805
Common name	3alpha-Angeloyloxy-ent-labda-7,13E-dien-2beta,15-diol
IUPAC name	[3-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
Molecular formula	C₂₅H₄₀O₄

Experimental data

Retention time	14.05
Adduct	[M+Na]+
Actual mz	427.285
Theoretical mz	427.282
Error	6.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8827

Identifiers and class information

Inchi key	XDZFMGQNHRGIKY-DDHGKWJONA-N
Smiles	O=C(OC1C(O)CC2(C)C(C(=CCC2C1(C)C)C)CCC(=CCO)C)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	C00023200
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162926757
PlantCyc ID
UNPD ID	UNPD147495
Coconut ID	CNP0196527
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	404.589
Computed dipole moment(dipole)	2.105
Total solvent accessible surface area (SASA)	755.215
Hydrophobic component of SASA (FOSA)	588.766
Hydrophilic component of SASA (FISA)	118.795
Pie component of the SASA (PISA)	47.654
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1404.35
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0031558
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.010112
Globularity descriptor (glob)	0.803056
Predicted polarizability in cubic angstroms (QPpolrz)	45.367
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.921
Predicted octanol/gas partition coefficient (QPlogPoct)	20.418
Predicted water/gas partition coefficient (QPlogPw)	9.152
Predicted octanol/water partition coefficient (QPlogPo/w)	4.91
Predicted aqueous solubility (QPlogS)	-6.606
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.292
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.946
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	740.228
Predicted brain/blood partition coefficient (QPlogBB)	-1.147
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	357.396
Predicted skin permeability, log Kp (QPlogKp)	-2.773
PM3 calculated ionization potential (IP(ev))	9.526
PM3 calculated electron affinity (EA(eV))	0.042
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.98
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)	73.695
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

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