Compound ID	CDAMM01027
Common name	Paxillarine A
IUPAC name	[3-[benzoyl(methyl)amino]-17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Molecular formula	C₃₃H₅₀N₂O₄

Experimental data

Retention time	13.2
Adduct	[M+K]+
Actual mz	577.335
Theoretical mz	577.34
Error	8.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1107

Identifiers and class information

Inchi key	CEFWIVSCALJZMU-RKYZBSDUNA-N
Smiles	O=C(OC1C(N(C(=O)C=2C=CC=CC2)C)CCC3(C)C1CCC4C3CCC5(C)C4CC(O)C5C(N(C)C)C)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00024020
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	495379
PlantCyc ID
UNPD ID	UNPD170188
Coconut ID	CNP0191586
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	538.769
Computed dipole moment(dipole)	2.794
Total solvent accessible surface area (SASA)	825.327
Hydrophobic component of SASA (FOSA)	576.455
Hydrophilic component of SASA (FISA)	95.46
Pie component of the SASA (PISA)	153.412
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1673.59
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.7
Free energy of solvation of dipole (dip^2/V)	0.004663
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105413
Globularity descriptor (glob)	0.825986
Predicted polarizability in cubic angstroms (QPpolrz)	58.436
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.517
Predicted octanol/gas partition coefficient (QPlogPoct)	25.697
Predicted water/gas partition coefficient (QPlogPw)	12.109
Predicted octanol/water partition coefficient (QPlogPo/w)	5.136
Predicted aqueous solubility (QPlogS)	-5.758
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.899
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.806
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	307.292
Predicted brain/blood partition coefficient (QPlogBB)	-0.332
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	152.874
Predicted skin permeability, log Kp (QPlogKp)	-4.225
PM3 calculated ionization potential (IP(ev))	8.945
PM3 calculated electron affinity (EA(eV))	0.26
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	1.167
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	75.626
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)	80.004
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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	SEA
P18405	SRD5A1	Steroid 5-alpha-reductase 1	T70309	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P16662	UGT2B7	UDP-glucuronosyltransferase 2B7	T62815	SEA
P06276	BCHE	Butyrylcholinesterase	T99799	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
Q14973	SLC10A1	Bile acid transporter	T99189	SEA
P47870	GABRB2	GABA(A) receptor beta-2	T80387	SEA
Q9Y2K2	SIK3	SIK family kinase 3	T81830	SEA
O14764	GABRD	GABA(A) receptor delta	T27376	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
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T99189	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	Q14973	SLC10A1
T80387	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P47870	GABRB2
T80387	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P47870	GABRB2
T80387	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	P47870	GABRB2
T80387	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P47870	GABRB2
T81830	DI0321	Ovarian cancer	[ICD-11: 2C73]	Q9Y2K2	SIK3
T27376	DI0117	Depression	[ICD-11: 6A70-6A7Z]	O14764	GABRD
T27376	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	O14764	GABRD
T27376	DI0256	Mental/behavioural/neurodevelopmental disorder	[ICD-11: 6E20-6E8Z]	O14764	GABRD