Punctaporonin N

Details

• Internal ID: acdf4eb0-7bd0-428e-a7d3-f0ba2daa85ed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2aS,3S,4aS,7aS,7bR)-2a,3-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-1,3,4,7b-tetrahydrocyclobuta[e]inden-5-one
• SMILES (Canonical): CC1(CC2C1(C(CC3(C2(C=CC3=O)CO)C)O)O)C
• SMILES (Isomeric): C[C@]12C[C@@H]([C@@]3([C@@H]([C@]1(C=CC2=O)CO)CC3(C)C)O)O
• InChI: InChI=1S/C15H22O4/c1-12(2)6-9-14(8-16)5-4-10(17)13(14,3)7-11(18)15(9,12)19/h4-5,9,11,16,18-19H,6-8H2,1-3H3/t9-,11+,13-,14+,15-/m1/s1
• InChI Key: ACESEDZONNAREN-ONWSUVHQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (2aS,3S,4aS,7aS,7bR)-2a,3-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-1,3,4,7b-tetrahydrocyclobuta[e]inden-5-one
• (2aS,3S,4aS,7aS,7bR)-2a,3-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-1,3,4,7b-tetrahydrocyclobuta(e)inden-5-one
• RefChem:177261
• CHEBI:203690

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.6060	60.60%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7905	79.05%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9172	91.72%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6643	66.43%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.7402	74.02%
CYP3A4 substrate	+	0.5981	59.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.6022	60.22%
CYP2C9 inhibition	-	0.8604	86.04%
CYP2C19 inhibition	-	0.8935	89.35%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.8043	80.43%
CYP2C8 inhibition	-	0.9676	96.76%
CYP inhibitory promiscuity	-	0.9485	94.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6975	69.75%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.6227	62.27%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7626	76.26%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.7671	76.71%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7355	73.55%
Acute Oral Toxicity (c)	III	0.6223	62.23%
Estrogen receptor binding	-	0.5588	55.88%
Androgen receptor binding	+	0.6296	62.96%
Thyroid receptor binding	-	0.4873	48.73%
Glucocorticoid receptor binding	-	0.5694	56.94%
Aromatase binding	-	0.5767	57.67%
PPAR gamma	-	0.7449	74.49%
Honey bee toxicity	-	0.9581	95.81%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9715	97.15%

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	93.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.26%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.19%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.43%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	87.20%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584990
• LOTUS: LTS0186629
• wikiData: Q77380042