Compound ID	CDAMM01067
Common name	Ochrocarpin C
IUPAC name	5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenylfuro[2,3-h]chromen-2-one
Molecular formula	C₂₄H₂₂O₆

Experimental data

Retention time	0.42
Adduct	[M+H]+
Actual mz	407.145
Theoretical mz	407.149
Error	10.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7453

Identifiers and class information

Inchi key	VUTHGCZKFOZRRG-UHFFFAOYSA-N
Smiles	O=C1OC=2C=3C=C(OC3C(=C(O)C2C(=C1)C=4C=CC=CC4)C(=O)C(C)C)C(O)(C)C
Superclass	Phenylpropanoids and polyketides
Class	Neoflavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00046217
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:66813
Pubchem Compound ID	11742055
PlantCyc ID
UNPD ID	UNPD133638
Coconut ID	CNP0254535
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	406.434
Computed dipole moment(dipole)	1.282
Total solvent accessible surface area (SASA)	682.621
Hydrophobic component of SASA (FOSA)	264.951
Hydrophilic component of SASA (FISA)	152.15
Pie component of the SASA (PISA)	265.521
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1247.96
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.5
Free energy of solvation of dipole (dip^2/V)	0.0013163
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0080572
Globularity descriptor (glob)	0.821208
Predicted polarizability in cubic angstroms (QPpolrz)	42.473
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.986
Predicted octanol/gas partition coefficient (QPlogPoct)	18.588
Predicted water/gas partition coefficient (QPlogPw)	9.761
Predicted octanol/water partition coefficient (QPlogPo/w)	4.074
Predicted aqueous solubility (QPlogS)	-5.7
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.418
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.691
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	357.326
Predicted brain/blood partition coefficient (QPlogBB)	-1.302
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	162.654
Predicted skin permeability, log Kp (QPlogKp)	-2.812
PM3 calculated ionization potential (IP(ev))	8.74
PM3 calculated electron affinity (EA(eV))	1.078
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.68
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.493
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)	107.734
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P00533	EGFR	Epidermal growth factor receptor erbB1	T59328	SwissTargetPrediction
Q96KS0	EIT6	HIF-prolyl hydroxylase 1	T53904	SwissTargetPrediction
P00338	LDHA	L-lactate dehydrogenase A chain	T15053	SEA
P07195	LDHB	L-lactate dehydrogenase B chain	T88057	SEA
Q07817	BCL2L1	Apoptosis regulator Bcl-X	T56510	SwissTargetPrediction
P04626	ERBB2	Receptor protein-tyrosine kinase erbB-2	T14597	SwissTargetPrediction
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SwissTargetPrediction
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P49356	FNTB	Farnesyl protein transferase	T13127	SwissTargetPrediction
O75116	ROCK2	Rho-associated protein kinase 2	T06093	SwissTargetPrediction
P49841	GSK3B	Glycogen synthase kinase-3 beta	T70977	SwissTargetPrediction
Q9UNA0	ADAMTS5	ADAMTS5	T98896	SwissTargetPrediction
Q99523	SORT1	Neurotensin receptor 3	T63233	SEA
P06493	CDK1	Cyclin-dependent kinase 1/cyclin B1	T49898	SwissTargetPrediction
P25025	CXCR2	Interleukin-8 receptor B	T56923	SwissTargetPrediction
P00749	PLAU	Urokinase-type plasminogen activator	T17758	SwissTargetPrediction
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
P14625	HSP90B1	Endoplasmin	T81311	SwissTargetPrediction
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
Q9GZT9	EGLN1	Egl nine homolog 1	T32880	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T59328	DI0030	Angina pectoris	[ICD-11: BA40]	P00533	EGFR
T59328	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00533	EGFR
T59328	DI0095	Colorectal cancer	[ICD-11: 2B91]	P00533	EGFR
T59328	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P00533	EGFR
T59328	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P00533	EGFR
T59328	DI0238	Lung cancer	[ICD-11: 2C25]	P00533	EGFR
T59328	DI0303	Non-small-cell lung cancer	[ICD-11: 2C25]	P00533	EGFR
T59328	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P00533	EGFR
T59328	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P00533	EGFR
T59328	DI0420	Unspecific body region injury	[ICD-11: ND56]	P00533	EGFR
T53904	DI0010	Acute disease anaemia	[ICD-11: 3A90]	Q96KS0	EIT6
T56510	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q07817	BCL2L1
T14597	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P04626	ERBB2
T14597	DI0238	Lung cancer	[ICD-11: 2C25]	P04626	ERBB2
T14597	DI0346	Prostate cancer	[ICD-11: 2C82]	P04626	ERBB2
T13127	DI0342	Premature ageing appearance	[ICD-11: LD2B]	P49356	FNTB
T06093	DI0168	Graft-versus-host disease	[ICD-11: 4B24]	O75116	ROCK2
T70977	DI0288	Myotonic disorder	[ICD-11: 8C71]	P49841	GSK3B
T98896	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	Q9UNA0	ADAMTS5
T63233	DI0153	Frontotemporal dementia	[ICD-11: 6D83]	Q99523	SORT1
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
T56923	DI0155	Fungal infection	[ICD-11: 1F29-1F2F]	P25025	CXCR2
T56923	DI0324	Pain	[ICD-11: MG30-MG3Z]	P25025	CXCR2
T17758	DI0211	Inherited coagulation factor deficiency	[ICD-11: 3B14]	P00749	PLAU
T17758	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	P00749	PLAU
T81311	DI0238	Lung cancer	[ICD-11: 2C25]	P14625	HSP90B1