Compound ID	CDAMM01043
Common name	Maltoheptaose
IUPAC name	2-[6-[6-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₂H₇₂O₃₆

Experimental data

Retention time	0.36
Adduct	[M+H]+
Actual mz	1153.38
Theoretical mz	1153.39
Error	4.57
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7396

Identifiers and class information

Inchi key	BNABBHGYYMZMOA-IKTUXAIHSA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(OC3CO)OC4C(O)C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(O)C(O)C(OC6CO)OC7C(O)C(O)C(O)OC7CO)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0013000
KNApSAcK ID
FooDB ID	FDB010908
DrugBank ID
ChEBI ID	CHEBI:3524
Pubchem Compound ID	4444637
PlantCyc ID	CPD0-1133
UNPD ID
Coconut ID	CNP0382930
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	19
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)	42
Number of reactive functional groups (#rtvFG)	7
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1153.01
Computed dipole moment(dipole)	4.802
Total solvent accessible surface area (SASA)	1289.79
Hydrophobic component of SASA (FOSA)	555.354
Hydrophilic component of SASA (FISA)	734.441
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2792.18
Number of hydrogen bond donors (donorHB)	23
Number of hydrogen bond acceptors (accptHB)	61.2
Free energy of solvation of dipole (dip^2/V)	0.00826
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.227559
Globularity descriptor (glob)	0.743487
Predicted polarizability in cubic angstroms (QPpolrz)	78.621
Predicted hexadecane/gas partition coefficient (QPlogPC16)	34.08
Predicted octanol/gas partition coefficient (QPlogPoct)	94.968
Predicted water/gas partition coefficient (QPlogPw)	92.521
Predicted octanol/water partition coefficient (QPlogPo/w)	-14.179
Predicted aqueous solubility (QPlogS)	2
Conformation-independent predicted aqueous solubility (CIQPlogS)	3.071
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.683
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.001
Predicted brain/blood partition coefficient (QPlogBB)	-10.826
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0
Predicted skin permeability, log Kp (QPlogKp)	-11.023
PM3 calculated ionization potential (IP(ev))	10.442
PM3 calculated electron affinity (EA(eV))	-1.623
Number of likely metabolic reactions (#metab)	22
Prediction of binding to human serum albumin (QPlogKhsa)	-5.81
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)	565.939
Number of nitrogen and oxygen atoms (#NandO)	36
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P00918	CA2	Carbonic anhydrase II	T20401	SEA
P16278	GLB1	Beta-galactosidase (by homology)	T73134	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
Q9BZP6	CHIA	Acidic mammalian chitinase (by homology)	T51597	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction and SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction and SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction and SEA
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction and SEA
O60502	OGA	Bifunctional protein NCOAT	T19567	SEA
P06493	CDK1	Cyclin-dependent kinase 1/cyclin B1	T49898	SwissTargetPrediction
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	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
P06865	HEXA	Beta-hexosaminidase subunit alpha	T63196	SEA
P07686	HEXB	Beta-N-acetyl-D-hexosaminidase-A/B	T63197	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
Q15391	P2RY14	Purinergic receptor P2Y14	T16555	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA
Q07108	CD69	Early activation antigen CD69	T48780	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T73134	DI0242	Lysosomal disease	[ICD-11: 5C56]	P16278	GLB1
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T19567	DI0025	Alzheimer disease	[ICD-11: 8A20]	O60502	OGA
T19567	DI0331	Parkinsonism	[ICD-11: 8A00]	O60502	OGA
T49898	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P06493	CDK1
T49898	DI0238	Lung cancer	[ICD-11: 2C25]	P06493	CDK1
T49898	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P06493	CDK1
T49898	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	P06493	CDK1
T49898	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06493	CDK1
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
T63196	DI0242	Lysosomal disease	[ICD-11: 5C56]	P06865	HEXA
T63197	DI0242	Lysosomal disease	[ICD-11: 5C56]	P07686	HEXB
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1