1,5-Epoxy-14-nor-11-guaien-10-one

Details

• Internal ID: bc0c7dfb-ad68-4f06-9392-66199c3e3a7f
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 8-methyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecan-2-one
• SMILES (Canonical): CC1CCC23C1(O2)CC(CCC3=O)C(=C)C
• SMILES (Isomeric): CC1CCC23C1(O2)CC(CCC3=O)C(=C)C
• InChI: InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3
• InChI Key: PVZOTDQMEIOVQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.8484	84.84%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4000	40.00%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9694	96.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8495	84.95%
P-glycoprotein inhibitior	-	0.9328	93.28%
P-glycoprotein substrate	-	0.8925	89.25%
CYP3A4 substrate	+	0.5233	52.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7766	77.66%
CYP3A4 inhibition	-	0.8668	86.68%
CYP2C9 inhibition	-	0.8225	82.25%
CYP2C19 inhibition	-	0.6770	67.70%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	+	0.7070	70.70%
CYP2C8 inhibition	-	0.9214	92.14%
CYP inhibitory promiscuity	-	0.9185	91.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.7247	72.47%
Skin irritation	-	0.5512	55.12%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6608	66.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.6492	64.92%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5033	50.33%
skin sensitisation	+	0.4795	47.95%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6780	67.80%
Acute Oral Toxicity (c)	III	0.5995	59.95%
Estrogen receptor binding	-	0.6545	65.45%
Androgen receptor binding	+	0.5792	57.92%
Thyroid receptor binding	-	0.6602	66.02%
Glucocorticoid receptor binding	-	0.6712	67.12%
Aromatase binding	-	0.6290	62.90%
PPAR gamma	-	0.7041	70.41%
Honey bee toxicity	-	0.8139	81.39%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9171	91.71%

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	94.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.63%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.37%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.52%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.63%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.25%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	83.21%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.92%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.03%	92.94%

Plants that contains it

• Aquilaria malaccensis
• Zingiber officinale

Cross-Links

• PubChem: 5317152
• NPASS: NPC113184