Compound ID	CDAMM01895
Common name	Cyclolaudenone
IUPAC name	15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Molecular formula	C₃₁H₅₀O

Experimental data

Retention time	22.33
Adduct	[M+H]+
Actual mz	439.395
Theoretical mz	439.393
Error	3.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8546

Identifiers and class information

Inchi key	HCUKNXBLSIDEJS-IQUVFBGCNA-N
Smiles	O=C1CCC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(C)CCC(C(=C)C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Curcuma longa L.

External sources

HMDB ID
KNApSAcK ID	C00045817
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13918176
PlantCyc ID
UNPD ID	UNPD146210
Coconut ID	CNP0214511
LipidMAPS ID
NANPDB ID	NANPDB_695

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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	438.735
Computed dipole moment(dipole)	4.146
Total solvent accessible surface area (SASA)	769.121
Hydrophobic component of SASA (FOSA)	707.745
Hydrophilic component of SASA (FISA)	40.227
Pie component of the SASA (PISA)	21.148
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1509.57
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0113873
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.827445
Predicted polarizability in cubic angstroms (QPpolrz)	51.25
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.569
Predicted octanol/gas partition coefficient (QPlogPoct)	17.673
Predicted water/gas partition coefficient (QPlogPw)	2.855
Predicted octanol/water partition coefficient (QPlogPo/w)	7.916
Predicted aqueous solubility (QPlogS)	-8.931
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.26
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.425
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4115.53
Predicted brain/blood partition coefficient (QPlogBB)	-0.13
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2282.82
Predicted skin permeability, log Kp (QPlogKp)	-1.706
PM3 calculated ionization potential (IP(ev))	9.1
PM3 calculated electron affinity (EA(eV))	-0.78
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	2.253
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)	25.475
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P31213	SRD5A2	Steroid 5-alpha-reductase 2	T71390	SwissTargetPrediction
P18405	SRD5A1	Steroid 5-alpha-reductase 1	T70309	SwissTargetPrediction
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
P28845	HSD11B1	11-beta-hydroxysteroid dehydrogenase 1	T65200	SwissTargetPrediction
P26439	HSD3B2	3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II	T40628	SwissTargetPrediction
Q13526	PIN1	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	T16308	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T71390	DI0348	Prostate hyperplasia	[ICD-11: GA90]	P31213	SRD5A2
T70309	DI0347	Prostate disease	[ICD-11: GA91]	P18405	SRD5A1
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T65200	DI0210	Influenza	[ICD-11: 1E30-1E32]	P28845	HSD11B1
T65200	DI0239	Lupus erythematosus	[ICD-11: 4A40]	P28845	HSD11B1
T65200	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P28845	HSD11B1
T40628	DI0003	Abortion	[ICD-11: JA00]	P26439	HSD3B2
T16308	DI0238	Lung cancer	[ICD-11: 2C25]	Q13526	PIN1