(1S,3R,9R,10R,13R)-6-(hydroxymethyl)-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

Details

• Internal ID: 8c1a6e39-4fa0-42e6-a0ce-1ae7bff12743
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (1S,3R,9R,10R,13R)-6-(hydroxymethyl)-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
• InChI: InChI=1S/C15H20O4/c1-8-3-4-12-15(19-12)6-11-9(5-14(8,15)2)10(7-16)13(17)18-11/h8,11-12,16H,3-7H2,1-2H3/t8-,11-,12-,14-,15-/m1/s1
• InChI Key: DPBMMKXQWPJGBQ-ZQAZLKBPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.8353	83.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7517	75.17%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.8616	86.16%
P-glycoprotein inhibitior	-	0.8612	86.12%
P-glycoprotein substrate	-	0.8387	83.87%
CYP3A4 substrate	+	0.6099	60.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.8336	83.36%
CYP2C9 inhibition	-	0.8525	85.25%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.7090	70.90%
CYP2C8 inhibition	-	0.8329	83.29%
CYP inhibitory promiscuity	-	0.8718	87.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4444	44.44%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.5129	51.29%
Skin corrosion	-	0.9234	92.34%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5579	55.79%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5479	54.79%
skin sensitisation	-	0.8445	84.45%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.5298	52.98%
Estrogen receptor binding	+	0.7052	70.52%
Androgen receptor binding	+	0.5861	58.61%
Thyroid receptor binding	+	0.6270	62.70%
Glucocorticoid receptor binding	+	0.6922	69.22%
Aromatase binding	-	0.4897	48.97%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9853	98.53%

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	95.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.46%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.42%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.75%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.08%	86.92%

Plants that contains it

• Ondetia linearis

Cross-Links

• PubChem: 162909783
• LOTUS: LTS0100036
• wikiData: Q104986388