(1S,6S,9S)-3-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadec-3-ene-2,8-dione

Details

• Internal ID: 627fbb4c-ea01-48d5-99e9-56fdd4739be4
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (1S,6S,9S)-3-hydroxy-6-methyl-13-azatetracyclo[11.3.1.01,9.04,9]heptadec-3-ene-2,8-dione
• InChI: InChI=1S/C17H23NO3/c1-11-8-12-14(20)15(21)16-4-2-6-18(10-16)7-3-5-17(12,16)13(19)9-11/h11,20H,2-10H2,1H3/t11-,16-,17+/m0/s1
• InChI Key: ZTICNAGRBXGGEE-MZPVMMEZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₃
• Molecular Weight: 289.40 g/mol
• Exact Mass: 289.16779360 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 4
• 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	+	0.9784	97.84%
Caco-2	+	0.6527	65.27%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7837	78.37%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8942	89.42%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6200	62.00%
P-glycoprotein inhibitior	-	0.9396	93.96%
P-glycoprotein substrate	-	0.7408	74.08%
CYP3A4 substrate	+	0.5701	57.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7595	75.95%
CYP3A4 inhibition	-	0.7598	75.98%
CYP2C9 inhibition	-	0.7923	79.23%
CYP2C19 inhibition	-	0.8770	87.70%
CYP2D6 inhibition	-	0.8319	83.19%
CYP1A2 inhibition	-	0.8481	84.81%
CYP2C8 inhibition	-	0.9490	94.90%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4969	49.69%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8752	87.52%
Skin irritation	-	0.6961	69.61%
Skin corrosion	-	0.8919	89.19%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7193	71.93%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5861	58.61%
skin sensitisation	-	0.8152	81.52%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.6230	62.30%
Acute Oral Toxicity (c)	III	0.5657	56.57%
Estrogen receptor binding	-	0.5868	58.68%
Androgen receptor binding	+	0.6093	60.93%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	+	0.6774	67.74%
Aromatase binding	-	0.6053	60.53%
PPAR gamma	-	0.7993	79.93%
Honey bee toxicity	-	0.9081	90.81%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7014	70.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.18%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.68%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.26%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.70%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.41%	93.04%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.02%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	82.75%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.30%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.22%	96.61%

Plants that contains it

• Lycopodium japonicum

Cross-Links

• PubChem: 57342090
• NPASS: NPC157972