Compound ID	CDAMM02406
Common name	3\'-Hydroxy-T2-triol
IUPAC name	[10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2\'-oxirane]-4-yl] 3-hydroxy-3-methylbutanoate
Molecular formula	C₂₀H₃₀O₈

Experimental data

Retention time	7.77
Adduct	[2M+H]+
Actual mz	797.395
Theoretical mz	797.395
Error	0.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0943

Identifiers and class information

Inchi key	FVUXHXRZJMFQJL-UHFFFAOYNA-N
Smiles	O=C(OC1C(=CC2OC3C(O)C(O)C(C)(C43OC4)C2(CO)C1)C)CC(O)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus gonoclados Baker

Clitoria ternatea L.

External sources

HMDB ID	HMDB0034575
KNApSAcK ID
FooDB ID	FDB013088
DrugBank ID
ChEBI ID
Pubchem Compound ID	11741578
PlantCyc ID
UNPD ID
Coconut ID	CNP0379483
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	398.452
Computed dipole moment(dipole)	6.32
Total solvent accessible surface area (SASA)	618.581
Hydrophobic component of SASA (FOSA)	432.478
Hydrophilic component of SASA (FISA)	159.154
Pie component of the SASA (PISA)	26.949
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1171.58
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	10.55
Free energy of solvation of dipole (dip^2/V)	0.0340943
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0295404
Globularity descriptor (glob)	0.868859
Predicted polarizability in cubic angstroms (QPpolrz)	35.853
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.137
Predicted octanol/gas partition coefficient (QPlogPoct)	22.088
Predicted water/gas partition coefficient (QPlogPw)	15.494
Predicted octanol/water partition coefficient (QPlogPo/w)	1.141
Predicted aqueous solubility (QPlogS)	-2.861
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.16
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.783
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	306.653
Predicted brain/blood partition coefficient (QPlogBB)	-1.324
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	137.872
Predicted skin permeability, log Kp (QPlogKp)	-3.59
PM3 calculated ionization potential (IP(ev))	9.777
PM3 calculated electron affinity (EA(eV))	-0.614
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.416
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.135
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)	128.564
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names