6-hydroxy-7a-(hydroxymethyl)-7-methyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

Details

• Internal ID: e8567e7a-e5a3-4c4a-b236-b62382e37089
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-hydroxy-7a-(hydroxymethyl)-7-methyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
• InChI: InChI=1S/C15H20O4/c1-8(2)15-12(18)6-10-4-5-11(17)9(3)14(10,7-16)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3
• InChI Key: ABHMZEUMNLKTON-UHFFFAOYSA-N
• Popularity: 0 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): 70.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	-	0.5852	58.52%
Blood Brain Barrier	+	0.5855	58.55%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7368	73.68%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9050	90.50%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5690	56.90%
BSEP inhibitior	-	0.9564	95.64%
P-glycoprotein inhibitior	-	0.9615	96.15%
P-glycoprotein substrate	-	0.7534	75.34%
CYP3A4 substrate	+	0.5747	57.47%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.8000	80.00%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.7775	77.75%
CYP2C8 inhibition	-	0.8863	88.63%
CYP inhibitory promiscuity	-	0.9171	91.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9591	95.91%
Skin irritation	-	0.5891	58.91%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5960	59.60%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.8146	81.46%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6534	65.34%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	-	0.5190	51.90%
Androgen receptor binding	+	0.6597	65.97%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	+	0.6225	62.25%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	-	0.7684	76.84%
Honey bee toxicity	-	0.8549	85.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9525	95.25%

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	97.77%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.42%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.43%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.12%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.11%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.18%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.41%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74929619
• LOTUS: LTS0100512
• wikiData: Q105027513