Compound ID	CDAMM00127
Common name	Hippeastrine
IUPAC name	(2S,3S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
Molecular formula	C₁₇H₁₇NO₅

Experimental data

Retention time	40.72
Adduct	[M+H]+
Actual mz	316.119
Theoretical mz	316.118
Error	2.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6676

Identifiers and class information

Inchi key	DGQPIOQRPAGNGB-DWRMVLAINA-N
Smiles	CN1CCC2=CC(C3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5)O
Superclass	Alkaloids and derivatives
Class	Amaryllidaceae alkaloids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00001572
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:5724
Pubchem Compound ID	441594
PlantCyc ID
UNPD ID	UNPD136497
Coconut ID	CNP0231036
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)	1
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	315.325
Computed dipole moment(dipole)	5.648
Total solvent accessible surface area (SASA)	480.065
Hydrophobic component of SASA (FOSA)	272.845
Hydrophilic component of SASA (FISA)	102.478
Pie component of the SASA (PISA)	104.742
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	883.367
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.2
Free energy of solvation of dipole (dip^2/V)	0.0361158
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.017081
Globularity descriptor (glob)	0.927454
Predicted polarizability in cubic angstroms (QPpolrz)	29.557
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.489
Predicted octanol/gas partition coefficient (QPlogPoct)	15.88
Predicted water/gas partition coefficient (QPlogPw)	11.605
Predicted octanol/water partition coefficient (QPlogPo/w)	0.409
Predicted aqueous solubility (QPlogS)	-0.944
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.095
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.932
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	263.631
Predicted brain/blood partition coefficient (QPlogBB)	0.107
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	129.538
Predicted skin permeability, log Kp (QPlogKp)	-5.006
PM3 calculated ionization potential (IP(ev))	9.275
PM3 calculated electron affinity (EA(eV))	0.636
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-0.497
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.672
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)	85.123
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43354	NR4A2	Orphan nuclear receptor NURR1	T67163	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names