Harperamone

Details

• Internal ID: 1c550738-790f-46a6-b1c0-7267e50e31ee
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-methylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CCC(C)(C)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C(=C(C=C2O)OC)CCC(C)(C)O
• InChI: InChI=1S/C16H20O5/c1-9-7-11(17)14-12(18)8-13(20-4)10(15(14)21-9)5-6-16(2,3)19/h7-8,18-19H,5-6H2,1-4H3
• InChI Key: UUVNKBQUZCHOSE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL2398515

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.8039	80.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7776	77.76%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7522	75.22%
P-glycoprotein inhibitior	-	0.8057	80.57%
P-glycoprotein substrate	-	0.7545	75.45%
CYP3A4 substrate	+	0.5475	54.75%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.8170	81.70%
CYP3A4 inhibition	-	0.7638	76.38%
CYP2C9 inhibition	-	0.8246	82.46%
CYP2C19 inhibition	-	0.8737	87.37%
CYP2D6 inhibition	-	0.8919	89.19%
CYP1A2 inhibition	+	0.6731	67.31%
CYP2C8 inhibition	-	0.5704	57.04%
CYP inhibitory promiscuity	-	0.8562	85.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7018	70.18%
Eye corrosion	-	0.9909	99.09%
Eye irritation	+	0.6844	68.44%
Skin irritation	-	0.7726	77.26%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7280	72.80%
Acute Oral Toxicity (c)	III	0.6119	61.19%
Estrogen receptor binding	+	0.6990	69.90%
Androgen receptor binding	+	0.6118	61.18%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	+	0.6775	67.75%
Aromatase binding	+	0.6025	60.25%
PPAR gamma	+	0.8703	87.03%
Honey bee toxicity	-	0.8168	81.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9274	92.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.47%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.20%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.31%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.96%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.51%	93.99%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.23%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.80%	99.17%
CHEMBL3194	P02766	Transthyretin	84.54%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	82.29%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

Plants that contains it

• Harrisonia perforata

Cross-Links

• PubChem: 71681402
• LOTUS: LTS0235089
• wikiData: Q105279623