Compound ID	CDAMM01549
Common name	Tephcalostan C
IUPAC name	10-hydroxy-6,6-dimethyl-5,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.04,9.015,23.017,21]tetracosa-1(14),2,4(9),10,15,17(21),22-heptaen-13-one
Molecular formula	C₂₁H₁₆O₇

Experimental data

Retention time	8.82
Adduct	[M+H]+
Actual mz	381.094
Theoretical mz	381.097
Error	9.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9814

Identifiers and class information

Inchi key	CRYRNGYGSBBFAR-UHFFFAOYSA-N
Smiles	O=C1OC=2C(O)=C3C(OC(C)(C)CC3)=CC2C=4OC5=CC=6OCOC6C=C5C14
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00048551
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	25243040
PlantCyc ID
UNPD ID	UNPD94977
Coconut ID	CNP0177325
LipidMAPS ID	LMPK12090003
NANPDB ID

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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	380.353
Computed dipole moment(dipole)	4.808
Total solvent accessible surface area (SASA)	579.136
Hydrophobic component of SASA (FOSA)	287.59
Hydrophilic component of SASA (FISA)	105.346
Pie component of the SASA (PISA)	186.2
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1041.39
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.022201
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0103603
Globularity descriptor (glob)	0.857948
Predicted polarizability in cubic angstroms (QPpolrz)	36.659
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.205
Predicted octanol/gas partition coefficient (QPlogPoct)	16.983
Predicted water/gas partition coefficient (QPlogPw)	10.25
Predicted octanol/water partition coefficient (QPlogPo/w)	2.816
Predicted aqueous solubility (QPlogS)	-4.521
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.728
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.719
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	992.894
Predicted brain/blood partition coefficient (QPlogBB)	-0.451
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	490.91
Predicted skin permeability, log Kp (QPlogKp)	-2.709
PM3 calculated ionization potential (IP(ev))	8.817
PM3 calculated electron affinity (EA(eV))	1.277
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.258
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)	95.33
Number of nitrogen and oxygen atoms (#NandO)	7
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
P05067	APP	Beta amyloid A4 protein	T87024	SwissTargetPrediction
O14684	PTGES	Prostaglandin E synthase	T02562	SwissTargetPrediction
P08253	MMP2	Matrix metalloproteinase 2	T68251	SwissTargetPrediction
P03956	MMP1	Matrix metalloproteinase 1	T52450	SwissTargetPrediction
P45452	MMP13	Matrix metalloproteinase 13	T34296	SwissTargetPrediction
P50281	MMP14	Matrix metalloproteinase 14	T65019	SwissTargetPrediction
P12268	IMPDH2	Inosine-5'-monophosphate dehydrogenase 2	T89360	SwissTargetPrediction
P16152	CBR1	Carbonyl reductase [NADPH] 1	T70518	SEA
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87024	DI0025	Alzheimer disease	[ICD-11: 8A20]	P05067	APP
T87024	DI0122	Diagnostic imaging	[ICD-11: N.A.]	P05067	APP
T02562	DI0025	Alzheimer disease	[ICD-11: 8A20]	O14684	PTGES
T68251	DI0238	Lung cancer	[ICD-11: 2C25]	P08253	MMP2
T52450	DI0238	Lung cancer	[ICD-11: 2C25]	P03956	MMP1
T34296	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P45452	MMP13
T65019	DI0178	Hepatic fibrosis/cirrhosis	[ICD-11: DB93]	P50281	MMP14
T89360	DI0413	Transplant rejection	[ICD-11: NE84]	P12268	IMPDH2
T70518	DI0037	Asthma	[ICD-11: CA23]	P16152	CBR1
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3