15,17-Dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

Details

• Internal ID: f621fc04-8df5-4df3-8f4d-a5209934b535
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 15,17-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• InChI: InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3
• InChI Key: IDRIRNCRDAJRDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	+	0.7045	70.45%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5368	53.68%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5418	54.18%
P-glycoprotein inhibitior	-	0.8632	86.32%
P-glycoprotein substrate	-	0.8351	83.51%
CYP3A4 substrate	+	0.5565	55.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	+	0.7960	79.60%
CYP2C9 inhibition	-	0.8490	84.90%
CYP2C19 inhibition	-	0.7595	75.95%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	+	0.6895	68.95%
CYP2C8 inhibition	-	0.6724	67.24%
CYP inhibitory promiscuity	-	0.9208	92.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9311	93.11%
Carcinogenicity (trinary)	Non-required	0.7238	72.38%
Eye corrosion	-	0.9676	96.76%
Eye irritation	-	0.6575	65.75%
Skin irritation	-	0.5649	56.49%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3956	39.56%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7053	70.53%
skin sensitisation	-	0.7227	72.27%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5142	51.42%
Acute Oral Toxicity (c)	IV	0.6128	61.28%
Estrogen receptor binding	+	0.9019	90.19%
Androgen receptor binding	+	0.7758	77.58%
Thyroid receptor binding	-	0.5785	57.85%
Glucocorticoid receptor binding	+	0.5408	54.08%
Aromatase binding	+	0.5359	53.59%
PPAR gamma	+	0.7580	75.80%
Honey bee toxicity	-	0.9346	93.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9902	99.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.50%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.98%	89.00%
CHEMBL4208	P20618	Proteasome component C5	89.90%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.40%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.93%	96.12%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.07%	100.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.87%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.65%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 44135005
• NPASS: NPC302078