Hypoxylonol A

Details

• Internal ID: bba16713-1bf5-4c0a-9a09-2471db57f2ae
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 18-ethoxy-7,15,19-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
• InChI: InChI=1S/C22H20O5/c1-2-27-17-9-13-14(23)7-6-10-12-8-16(25)20-11(4-3-5-15(20)24)19(12)21(18(10)13)22(17)26/h3-7,12,17,22-24,26H,2,8-9H2,1H3
• InChI Key: WFWVEYQUMRMWGD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₅
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• RefChem:923216
• 3-ethoxy-1,4,9-trihydroxy-1,2,3,6b-tetrahydrobenzo(j)fluoranthen-8(7H)-one
• CHEBI:199225
• 18-ethoxy-7,15,19-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5176	51.76%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8895	88.95%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6021	60.21%
P-glycoprotein inhibitior	-	0.5489	54.89%
P-glycoprotein substrate	-	0.6352	63.52%
CYP3A4 substrate	+	0.6396	63.96%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8197	81.97%
CYP3A4 inhibition	-	0.7963	79.63%
CYP2C9 inhibition	+	0.6397	63.97%
CYP2C19 inhibition	+	0.7052	70.52%
CYP2D6 inhibition	-	0.7825	78.25%
CYP1A2 inhibition	+	0.8762	87.62%
CYP2C8 inhibition	+	0.5178	51.78%
CYP inhibitory promiscuity	+	0.8637	86.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5641	56.41%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.8384	83.84%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5900	59.00%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.7267	72.67%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.8531	85.31%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	+	0.7371	73.71%
Androgen receptor binding	+	0.6985	69.85%
Thyroid receptor binding	-	0.5731	57.31%
Glucocorticoid receptor binding	+	0.8063	80.63%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	+	0.8623	86.23%
Honey bee toxicity	-	0.8288	82.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9970	99.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.66%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.93%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.21%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	80.79%	91.49%
CHEMBL1907	P15144	Aminopeptidase N	80.32%	93.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583639
• LOTUS: LTS0083155
• wikiData: Q75064905