Compound ID	CDAMM01828
Common name	Flavidulol D
IUPAC name	(4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl) octadecanoate
Molecular formula	C₃₅H₅₆O₃

Experimental data

Retention time	12.58
Adduct	[M+Na]+
Actual mz	547.406
Theoretical mz	547.412
Error	11.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0887

Identifiers and class information

Inchi key	KEQNDOBNCIQHAL-QFMQDTALSA-N
Smiles	O=C(OC1=CC=C(OC)C2=C1CC(=CCCC(=CC2)C)C)CCCCCCCCCCCCCCCCC
Superclass	Benzenoids
Class	Phenol ethers

Plant source

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

External sources

HMDB ID	HMDB0040736
KNApSAcK ID
FooDB ID	FDB020546
DrugBank ID
ChEBI ID
Pubchem Compound ID	163047414
PlantCyc ID
UNPD ID	UNPD122729
Coconut ID	CNP0329910
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	18
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	524.826
Computed dipole moment(dipole)	2.18
Total solvent accessible surface area (SASA)	1091.57
Hydrophobic component of SASA (FOSA)	967.581
Hydrophilic component of SASA (FISA)	34.643
Pie component of the SASA (PISA)	89.348
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1992.27
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.25
Free energy of solvation of dipole (dip^2/V)	0.002386
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.701474
Predicted polarizability in cubic angstroms (QPpolrz)	62.872
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.673
Predicted octanol/gas partition coefficient (QPlogPoct)	21.382
Predicted water/gas partition coefficient (QPlogPw)	2.42
Predicted octanol/water partition coefficient (QPlogPo/w)	10.575
Predicted aqueous solubility (QPlogS)	-12.27
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.812
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.789
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4649.24
Predicted brain/blood partition coefficient (QPlogBB)	-0.991
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2604.42
Predicted skin permeability, log Kp (QPlogKp)	-0.115
PM3 calculated ionization potential (IP(ev))	9.078
PM3 calculated electron affinity (EA(eV))	-0.015
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.768
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)	40.039
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)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P10827	THRA	Thyroid hormone receptor alpha	T79591	SEA
P10828	THRB	Thyroid hormone receptor beta-1	T98933	SEA
P11388	TOP2A	DNA topoisomerase II alpha	T17048	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10827	THRA
T79591	DI0197	Hypo-thyroidism	[ICD-11: 5A00]	P10827	THRA
T98933	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10828	THRB
T17048	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P11388	TOP2A
T17048	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P11388	TOP2A
T17048	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P11388	TOP2A
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2