Compound ID	CDAMM01729
Common name	Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside]
IUPAC name	6-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
Molecular formula	C₃₃H₄₂O₂₀

Experimental data

Retention time	21.61
Adduct	[M+Na]+
Actual mz	781.222
Theoretical mz	781.216
Error	7.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0068

Identifiers and class information

Inchi key	HLSFLOGWAMZXNK-UHFFFAOYNA-N
Smiles	O=C1C=C(OC2=CC=3C=C(OC)C=C(OC4OC(COC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)C(O)C4O)C3C(O)=C12)C
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0034569
KNApSAcK ID
FooDB ID	FDB013082
DrugBank ID
ChEBI ID
Pubchem Compound ID	85229275
PlantCyc ID
UNPD ID	UNPD43489
Coconut ID	CNP0105999
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	21
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	758.683
Computed dipole moment(dipole)	8.954
Total solvent accessible surface area (SASA)	970.168
Hydrophobic component of SASA (FOSA)	449.884
Hydrophilic component of SASA (FISA)	387.116
Pie component of the SASA (PISA)	133.169
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1954.25
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	29.25
Free energy of solvation of dipole (dip^2/V)	0.0410247
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0953408
Globularity descriptor (glob)	0.779181
Predicted polarizability in cubic angstroms (QPpolrz)	59.843
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.214
Predicted octanol/gas partition coefficient (QPlogPoct)	51.667
Predicted water/gas partition coefficient (QPlogPw)	44.417
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.493
Predicted aqueous solubility (QPlogS)	-1.382
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.495
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.74
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.113
Predicted brain/blood partition coefficient (QPlogBB)	-4.953
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.635
Predicted skin permeability, log Kp (QPlogKp)	-6.169
PM3 calculated ionization potential (IP(ev))	8.287
PM3 calculated electron affinity (EA(eV))	0.775
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-2.137
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	302.188
Number of nitrogen and oxygen atoms (#NandO)	20
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1