Compound ID	CDAMM00529
Common name	4-Hydroxyrottlerin
IUPAC name	1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Molecular formula	C₃₀H₂₈O₉

Experimental data

Retention time	13.31
Adduct	[M+H]+
Actual mz	533.18
Theoretical mz	533.18
Error	0.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.024

Identifiers and class information

Inchi key	VBFAFCWNQAXIRN-JXMROGBWSA-N
Smiles	O=C(C=CC1=CC=C(O)C=C1)C2=C(O)C(=C(O)C=3C=CC(OC32)(C)C)CC=4C(O)=C(C(=O)C)C(O)=C(C4O)C
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids

Plant source

Piper longum L.

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

External sources

HMDB ID
KNApSAcK ID	C00007161
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385099
PlantCyc ID
UNPD ID	UNPD190598
Coconut ID	CNP0289059
LipidMAPS ID	LMPK12120262
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	532.546
Computed dipole moment(dipole)	1.085
Total solvent accessible surface area (SASA)	855.096
Hydrophobic component of SASA (FOSA)	337.195
Hydrophilic component of SASA (FISA)	245.545
Pie component of the SASA (PISA)	272.356
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1574.42
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.0007477
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0126598
Globularity descriptor (glob)	0.765416
Predicted polarizability in cubic angstroms (QPpolrz)	51.108
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.408
Predicted octanol/gas partition coefficient (QPlogPoct)	25.005
Predicted water/gas partition coefficient (QPlogPw)	12.982
Predicted octanol/water partition coefficient (QPlogPo/w)	4.804
Predicted aqueous solubility (QPlogS)	-7.093
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.618
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.627
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	46.494
Predicted brain/blood partition coefficient (QPlogBB)	-3.014
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.946
Predicted skin permeability, log Kp (QPlogKp)	-3.837
PM3 calculated ionization potential (IP(ev))	8.678
PM3 calculated electron affinity (EA(eV))	0.904
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.959
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.002
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)	168.895
Number of nitrogen and oxygen atoms (#NandO)	9
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SwissTargetPrediction and SEA
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA
O94782	USP1	Deubiquitinating enzyme 1	T68470	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T68470	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O94782	USP1