Punctaporonin M

Details

• Internal ID: 0fee3b66-0b3c-4423-afe5-4a532076a651
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(2aS,3S,4aS,5S,7aS,7bR)-2a,5-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
• InChI: InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12+,13+,15-,16+,17-/m1/s1
• InChI Key: FBCKZULQEBGDTA-BSWAFRJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.01
• H-Bond Acceptor: 5
• 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	+	0.9829	98.29%
Caco-2	-	0.5723	57.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8431	84.31%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.8961	89.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9593	95.93%
BSEP inhibitior	-	0.7832	78.32%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.7586	75.86%
CYP3A4 substrate	+	0.6258	62.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.6264	62.64%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.8321	83.21%
CYP2C8 inhibition	-	0.9225	92.25%
CYP inhibitory promiscuity	-	0.8656	86.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6519	65.19%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9575	95.75%
Skin irritation	-	0.6820	68.20%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7577	75.77%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8197	81.97%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6327	63.27%
Acute Oral Toxicity (c)	III	0.5926	59.26%
Estrogen receptor binding	+	0.8090	80.90%
Androgen receptor binding	+	0.6083	60.83%
Thyroid receptor binding	+	0.5699	56.99%
Glucocorticoid receptor binding	+	0.7595	75.95%
Aromatase binding	+	0.5658	56.58%
PPAR gamma	-	0.5969	59.69%
Honey bee toxicity	-	0.8732	87.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9890	98.90%

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	98.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.52%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.13%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.86%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.88%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588450
• LOTUS: LTS0050626
• wikiData: Q104992562