Compound ID	CDAMM01519
Common name	Haedoxan A
IUPAC name	6-[3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-[(4,6-dimethoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Molecular formula	C₃₃H₃₄O₁₄

Experimental data

Retention time	7.53
Adduct	[M+H]+
Actual mz	655.201
Theoretical mz	655.202
Error	2.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2642

Identifiers and class information

Inchi key	SVQIUEXUTJVJTM-UBUOSFEXNA-N
Smiles	OC12COC(C=3C=C4OC(COC)C(OC4=CC3OC)C5=CC=C6OCOC6=C5)C2COC1OC7=C(OC)C=C8OCOC8=C7OC
Superclass	Organoheterocyclic compounds
Class	Benzodioxanes

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00000681
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14333747
PlantCyc ID
UNPD ID	UNPD37678
Coconut ID	CNP0240223
LipidMAPS ID
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)	8
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	654.623
Computed dipole moment(dipole)	2.511
Total solvent accessible surface area (SASA)	901.276
Hydrophobic component of SASA (FOSA)	643.503
Hydrophilic component of SASA (FISA)	26.407
Pie component of the SASA (PISA)	231.366
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1750.79
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	13.35
Free energy of solvation of dipole (dip^2/V)	0.003602
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0148123
Globularity descriptor (glob)	0.779463
Predicted polarizability in cubic angstroms (QPpolrz)	60.985
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.575
Predicted octanol/gas partition coefficient (QPlogPoct)	28.592
Predicted water/gas partition coefficient (QPlogPw)	16.491
Predicted octanol/water partition coefficient (QPlogPo/w)	4.661
Predicted aqueous solubility (QPlogS)	-6.083
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.587
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.204
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5565.19
Predicted brain/blood partition coefficient (QPlogBB)	-0.208
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3163.2
Predicted skin permeability, log Kp (QPlogKp)	-0.423
PM3 calculated ionization potential (IP(ev))	8.529
PM3 calculated electron affinity (EA(eV))	0.062
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.248
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.358
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)	124.424
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB