Compound ID	CDAMM00069
Common name	Mutisianthol
IUPAC name	(1S,3R)-3,6-dimethyl-1-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-5-ol
Molecular formula	C₁₅H₂₀O

Experimental data

Retention time	46.08
Adduct	[M+H]+
Actual mz	217.158
Theoretical mz	217.159
Error	2.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6303

Identifiers and class information

Inchi key	SVNPNOPENVFTBB-DWEIKOLQNA-N
Smiles	CC1CC(C2=C1C=C(C(=C2)C)O)C=C(C)C
Superclass	Benzenoids
Class	Indanes

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID	C00020255
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	12168490
PlantCyc ID
UNPD ID	UNPD95884
Coconut ID	CNP0331129
LipidMAPS ID	LMPR0103360001
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	216.322
Computed dipole moment(dipole)	1.502
Total solvent accessible surface area (SASA)	501.323
Hydrophobic component of SASA (FOSA)	388.725
Hydrophilic component of SASA (FISA)	45.22
Pie component of the SASA (PISA)	67.378
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	847.314
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0026614
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.001496
Globularity descriptor (glob)	0.863795
Predicted polarizability in cubic angstroms (QPpolrz)	27.115
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.084
Predicted octanol/gas partition coefficient (QPlogPoct)	9.983
Predicted water/gas partition coefficient (QPlogPw)	3.454
Predicted octanol/water partition coefficient (QPlogPo/w)	3.99
Predicted aqueous solubility (QPlogS)	-4.747
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.543
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.057
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3690.46
Predicted brain/blood partition coefficient (QPlogBB)	0.039
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2029.07
Predicted skin permeability, log Kp (QPlogKp)	-1.924
PM3 calculated ionization potential (IP(ev))	8.785
PM3 calculated electron affinity (EA(eV))	-0.366
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.672
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
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)	21.429
Number of nitrogen and oxygen atoms (#NandO)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names