Compound ID	CDAMM01232
Common name	Fumonisin A2
IUPAC name	21-hydroxy-1-[4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl]-2-methyl-22-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosane-1,11-dione
Molecular formula	C₃₆H₆₁NO₁₅

Experimental data

Retention time	0.31
Adduct	[M+NH4]+
Actual mz	765.447
Theoretical mz	765.453
Error	7.22
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9732

Identifiers and class information

Inchi key	GQCJWFPDXATUKS-UHFFFAOYNA-N
Smiles	O=C1N=C(C(O)=C1C(=O)C(C)CCCCCCCCC(=O)CCCCCCCCCC(O)COC2OC(CO)C(O)C(O)C2O)CC3=CC=C(O)C=C3
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034699
KNApSAcK ID
FooDB ID	FDB013232
DrugBank ID
ChEBI ID
Pubchem Compound ID	78159764
PlantCyc ID
UNPD ID	UNPD148309
Coconut ID	CNP0271847
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)	34
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	747.921
Computed dipole moment(dipole)	8.813
Total solvent accessible surface area (SASA)	1208.99
Hydrophobic component of SASA (FOSA)	685.095
Hydrophilic component of SASA (FISA)	402.936
Pie component of the SASA (PISA)	120.956
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2397.41
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	19.9
Free energy of solvation of dipole (dip^2/V)	0.0323994
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0403187
Globularity descriptor (glob)	0.716536
Predicted polarizability in cubic angstroms (QPpolrz)	69.114
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.141
Predicted octanol/gas partition coefficient (QPlogPoct)	43.326
Predicted water/gas partition coefficient (QPlogPw)	27.081
Predicted octanol/water partition coefficient (QPlogPo/w)	2.587
Predicted aqueous solubility (QPlogS)	-4.793
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.784
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.696
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.496
Predicted brain/blood partition coefficient (QPlogBB)	-6.718
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.437
Predicted skin permeability, log Kp (QPlogKp)	-5.255
PM3 calculated ionization potential (IP(ev))	9.699
PM3 calculated electron affinity (EA(eV))	2.143
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.549
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	6.344
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)	256.957
Number of nitrogen and oxygen atoms (#NandO)	13
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
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P16455	MGMT	6-O-methylguanine-DNA methyltransferase	T24587	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T24587	DI0369	Sarcoma	[ICD-11: 2A60-2C35]	P16455	MGMT
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
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1