Punctaporonin P

Details

• Internal ID: 5883131e-40e7-44ce-abea-32ec3c466bbf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,4E,6R,7E,9R)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,11,11-trimethylbicyclo[7.2.0]undeca-4,7-dien-2-one
• SMILES (Canonical): CC1=CC(C=C(C2CC(C2(C(=O)C1)O)(C)C)CO)OC
• SMILES (Isomeric): C/C/1=C\[C@H](/C=C(\[C@H]2CC([C@@]2(C(=O)C1)O)(C)C)/CO)OC
• InChI: InChI=1S/C16H24O4/c1-10-5-12(20-4)7-11(9-17)13-8-15(2,3)16(13,19)14(18)6-10/h5,7,12-13,17,19H,6,8-9H2,1-4H3/b10-5+,11-7-/t12-,13-,16-/m1/s1
• InChI Key: IFCLXQSVHJOKSQ-PMMAFBDPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.5697	56.97%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8308	83.08%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8459	84.59%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.7801	78.01%
CYP3A4 substrate	+	0.6004	60.04%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	+	0.5901	59.01%
CYP2C9 inhibition	-	0.7340	73.40%
CYP2C19 inhibition	-	0.7860	78.60%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.7616	76.16%
CYP2C8 inhibition	-	0.9286	92.86%
CYP inhibitory promiscuity	-	0.8713	87.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.7743	77.43%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4802	48.02%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5952	59.52%
skin sensitisation	-	0.7118	71.18%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6282	62.82%
Acute Oral Toxicity (c)	III	0.5972	59.72%
Estrogen receptor binding	-	0.5680	56.80%
Androgen receptor binding	+	0.5401	54.01%
Thyroid receptor binding	+	0.6016	60.16%
Glucocorticoid receptor binding	+	0.6476	64.76%
Aromatase binding	-	0.5472	54.72%
PPAR gamma	-	0.5883	58.83%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8993	89.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.68%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	91.03%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.81%	94.00%
CHEMBL4208	P20618	Proteasome component C5	88.56%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.03%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.05%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588366
• LOTUS: LTS0161637
• wikiData: Q105112086