Punctaporonin O

Details

• Internal ID: 50a6c5e0-fe46-4b80-bbf0-312e6f893231
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2aS,3S,4aS,5S,7aS,7bR)-7a-(hydroxymethyl)-5-methoxy-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]indene-2a,3-diol
• InChI: InChI=1S/C16H26O4/c1-13(2)7-10-15(9-17)6-5-12(20-4)14(15,3)8-11(18)16(10,13)19/h5-6,10-12,17-19H,7-9H2,1-4H3/t10-,11+,12+,14-,15+,16-/m1/s1
• InChI Key: RAWZTUSIEGETRT-XFCPKUOGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.6015	60.15%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7072	70.72%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8775	87.75%
P-glycoprotein inhibitior	-	0.9206	92.06%
P-glycoprotein substrate	-	0.6918	69.18%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.7976	79.76%
CYP3A4 inhibition	-	0.5411	54.11%
CYP2C9 inhibition	-	0.8084	80.84%
CYP2C19 inhibition	-	0.8381	83.81%
CYP2D6 inhibition	-	0.9443	94.43%
CYP1A2 inhibition	-	0.7754	77.54%
CYP2C8 inhibition	-	0.8921	89.21%
CYP inhibitory promiscuity	-	0.9324	93.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7072	70.72%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.7030	70.30%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5531	55.31%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.7834	78.34%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7996	79.96%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	+	0.7168	71.68%
Androgen receptor binding	+	0.6167	61.67%
Thyroid receptor binding	+	0.6316	63.16%
Glucocorticoid receptor binding	+	0.5520	55.20%
Aromatase binding	+	0.5451	54.51%
PPAR gamma	-	0.5488	54.88%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	98.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.87%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	91.22%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	88.95%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.07%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.72%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.22%	95.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.82%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.12%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.03%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.61%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585488
• LOTUS: LTS0014400
• wikiData: Q77423800