Compound ID	CDAMM00196
Common name	Crustecdysone
IUPAC name	(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Molecular formula	C₂₇H₄₄O₇

Experimental data

Retention time	37.35
Adduct	[M+H]+
Actual mz	481.316
Theoretical mz	481.316
Error	0.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0273

Identifiers and class information

Inchi key	NKDFYOWSKOHCCO-YPVLXUMRSA-N
Smiles	CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030180
KNApSAcK ID	C00003654
FooDB ID	FDB001996
DrugBank ID
ChEBI ID	CHEBI:16587
Pubchem Compound ID	5459840
PlantCyc ID
UNPD ID	UNPD107802
Coconut ID	CNP0146238
LipidMAPS ID	LMST01010209
NANPDB ID	NANPDB_1303

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	480.64
Computed dipole moment(dipole)	10.137
Total solvent accessible surface area (SASA)	744.355
Hydrophobic component of SASA (FOSA)	490.044
Hydrophilic component of SASA (FISA)	244.596
Pie component of the SASA (PISA)	9.716
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1458.33
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	9.35
Free energy of solvation of dipole (dip^2/V)	0.0704675
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0307685
Globularity descriptor (glob)	0.835519
Predicted polarizability in cubic angstroms (QPpolrz)	45.238
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.825
Predicted octanol/gas partition coefficient (QPlogPoct)	29.877
Predicted water/gas partition coefficient (QPlogPw)	18.811
Predicted octanol/water partition coefficient (QPlogPo/w)	2.14
Predicted aqueous solubility (QPlogS)	-4.302
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.988
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.24
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	47.468
Predicted brain/blood partition coefficient (QPlogBB)	-2.435
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	18.352
Predicted skin permeability, log Kp (QPlogKp)	-4.937
PM3 calculated ionization potential (IP(ev))	10.151
PM3 calculated electron affinity (EA(eV))	0.272
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.109
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.52
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)	142.05
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1