Compound ID	CDAMM02864
Common name	Sanggenol E
IUPAC name	2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular formula	C₃₅H₄₄O₇

Experimental data

Retention time	15.55
Adduct	[M+H]+
Actual mz	577.318
Theoretical mz	577.316
Error	3.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5542

Identifiers and class information

Inchi key	ACDWEIMFJUNXIU-XXHIOHRXNA-N
Smiles	O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC(=C(O)C(=C3O)CC=C(C)CCC=C(C)C)CC=C(C)C)C1O)CC=C(C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00014388
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162883774
PlantCyc ID
UNPD ID	UNPD104800
Coconut ID	CNP0149909
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	14
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	576.728
Computed dipole moment(dipole)	3.154
Total solvent accessible surface area (SASA)	931.083
Hydrophobic component of SASA (FOSA)	628.171
Hydrophilic component of SASA (FISA)	184.422
Pie component of the SASA (PISA)	118.49
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1834.39
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0054214
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0138548
Globularity descriptor (glob)	0.778343
Predicted polarizability in cubic angstroms (QPpolrz)	59.4
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.309
Predicted octanol/gas partition coefficient (QPlogPoct)	29.132
Predicted water/gas partition coefficient (QPlogPw)	13.144
Predicted octanol/water partition coefficient (QPlogPo/w)	6.399
Predicted aqueous solubility (QPlogS)	-7.983
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.883
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.684
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	176.615
Predicted brain/blood partition coefficient (QPlogBB)	-2.31
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	75.941
Predicted skin permeability, log Kp (QPlogKp)	-3.157
PM3 calculated ionization potential (IP(ev))	8.946
PM3 calculated electron affinity (EA(eV))	0.508
Number of likely metabolic reactions (#metab)	18
Prediction of binding to human serum albumin (QPlogKhsa)	1.485
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.713
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)	128.111
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P22303	ACHE	Acetylcholinesterase	T30082	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P19793	RXRA	Retinoid X receptor alpha (by homology)	T13726	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T13726	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P19793	RXRA
T13726	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P19793	RXRA
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV