12alpha-Hydroxycyclooctatin

Details

• Internal ID: cb56ca19-ba8c-4694-8d32-00f852e0ee48
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,3R,4S,6R,10S,11S,12R,14R)-14-(hydroxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-7-ene-4,10,12-triol
• InChI: InChI=1S/C20H34O4/c1-11(2)13-8-17(23)19(3)9-14-12(10-21)7-16(22)18(14)20(4,24)6-5-15(13)19/h5,11-14,16-18,21-24H,6-10H2,1-4H3/t12-,13+,14+,16+,17-,18-,19+,20-/m0/s1
• InChI Key: KRGUNUMKPQQOQA-QJCLMESOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.5568	55.68%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5207	52.07%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7909	79.09%
BSEP inhibitior	-	0.7218	72.18%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	+	0.5438	54.38%
CYP3A4 substrate	+	0.5781	57.81%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.8446	84.46%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.8549	85.49%
CYP2C8 inhibition	-	0.8047	80.47%
CYP inhibitory promiscuity	-	0.8507	85.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9565	95.65%
Skin irritation	-	0.6269	62.69%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4770	47.70%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8026	80.26%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7643	76.43%
Acute Oral Toxicity (c)	III	0.5319	53.19%
Estrogen receptor binding	+	0.6893	68.93%
Androgen receptor binding	+	0.6376	63.76%
Thyroid receptor binding	+	0.6970	69.70%
Glucocorticoid receptor binding	+	0.7244	72.44%
Aromatase binding	+	0.5752	57.52%
PPAR gamma	-	0.6045	60.45%
Honey bee toxicity	-	0.8377	83.77%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9503	95.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.58%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	94.46%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.19%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.97%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.96%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.07%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.42%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.74%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.27%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.23%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589671
• LOTUS: LTS0090215
• wikiData: Q105144999