Compound ID	CDAMM01329
Common name	Tagalsin L
IUPAC name	3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
Molecular formula	C₄₀H₆₀O₃

Experimental data

Retention time	14.98
Adduct	[M+K]+
Actual mz	627.421
Theoretical mz	627.417
Error	6.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3058

Identifiers and class information

Inchi key	HABLYLGYDIJAPY-ZKWXWNQENA-N
Smiles	O=C1C(=C)C2(C)CCC3CC(C=C)(C)CCC3(C)C2CC1C(O)C(=O)C4(C=C5CCC6C(C)(C)CCCC6(C)C5CC4)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	C00048870
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162999481
PlantCyc ID
UNPD ID	UNPD10314
Coconut ID	CNP0273108
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	588.912
Computed dipole moment(dipole)	6.626
Total solvent accessible surface area (SASA)	907.13
Hydrophobic component of SASA (FOSA)	763.971
Hydrophilic component of SASA (FISA)	75.546
Pie component of the SASA (PISA)	67.614
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1845.45
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0237891
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.802104
Predicted polarizability in cubic angstroms (QPpolrz)	64.494
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.143
Predicted octanol/gas partition coefficient (QPlogPoct)	24.194
Predicted water/gas partition coefficient (QPlogPw)	6.182
Predicted octanol/water partition coefficient (QPlogPo/w)	8.602
Predicted aqueous solubility (QPlogS)	-9.97
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.523
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.057
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1903.27
Predicted brain/blood partition coefficient (QPlogBB)	-0.581
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	991.876
Predicted skin permeability, log Kp (QPlogKp)	-2.098
PM3 calculated ionization potential (IP(ev))	9.539
PM3 calculated electron affinity (EA(eV))	-0.02
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.463
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)	61.209
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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