(4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one

Details

• Internal ID: 15569070-6765-4428-b76e-e23317e71360
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (4S,6S,7S,12S)-7-hydroxy-4,16,16-trimethyl-9-methylidene-5-oxatricyclo[10.3.1.04,6]hexadec-1(15)-en-2-one
• InChI: InChI=1S/C19H28O3/c1-12-8-9-13-6-5-7-14(18(13,2)3)16(21)11-19(4)17(22-19)15(20)10-12/h7,13,15,17,20H,1,5-6,8-11H2,2-4H3/t13-,15-,17-,19-/m0/s1
• InChI Key: HOLAXAWUGWLWRE-CJCBUOBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.6932	69.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6034	60.34%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.5507	55.07%
P-glycoprotein inhibitior	-	0.8313	83.13%
P-glycoprotein substrate	-	0.7337	73.37%
CYP3A4 substrate	+	0.6117	61.17%
CYP2C9 substrate	-	0.7587	75.87%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.7798	77.98%
CYP2C9 inhibition	-	0.6508	65.08%
CYP2C19 inhibition	-	0.5859	58.59%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.5150	51.50%
CYP2C8 inhibition	-	0.7337	73.37%
CYP inhibitory promiscuity	-	0.9411	94.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8416	84.16%
Skin irritation	+	0.5204	52.04%
Skin corrosion	-	0.9298	92.98%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5415	54.15%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.5803	58.03%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6967	69.67%
Acute Oral Toxicity (c)	III	0.7097	70.97%
Estrogen receptor binding	+	0.6062	60.62%
Androgen receptor binding	-	0.6308	63.08%
Thyroid receptor binding	+	0.5617	56.17%
Glucocorticoid receptor binding	+	0.6666	66.66%
Aromatase binding	-	0.5685	56.85%
PPAR gamma	-	0.7258	72.58%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9509	95.09%

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	96.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.33%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.36%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.60%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.39%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.75%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.75%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162905450
• LOTUS: LTS0069046
• wikiData: Q105031348