Actinopolysporin C

Details

• Internal ID: 3f8adfdf-0232-49f4-aacc-cf2b8fb8380f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
• IUPAC Name: 10-hydroxy-4,6,8,10-tetramethyldodec-4-en-3-one
• InChI: InChI=1S/C16H30O2/c1-7-15(17)14(5)10-12(3)9-13(4)11-16(6,18)8-2/h10,12-13,18H,7-9,11H2,1-6H3
• InChI Key: NFZDDCVNVZBRDV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₂
• Molecular Weight: 254.41 g/mol
• Exact Mass: 254.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9451	94.51%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4825	48.25%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9003	90.03%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7509	75.09%
P-glycoprotein inhibitior	-	0.8464	84.64%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	-	0.5297	52.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.7776	77.76%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.7074	70.74%
CYP2C8 inhibition	-	0.8705	87.05%
CYP inhibitory promiscuity	-	0.7503	75.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6550	65.50%
Eye corrosion	-	0.7985	79.85%
Eye irritation	-	0.8675	86.75%
Skin irritation	+	0.7310	73.10%
Skin corrosion	-	0.8502	85.02%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6633	66.33%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8392	83.92%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7637	76.37%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7406	74.06%
Acute Oral Toxicity (c)	III	0.8251	82.51%
Estrogen receptor binding	-	0.8174	81.74%
Androgen receptor binding	-	0.7472	74.72%
Thyroid receptor binding	+	0.6477	64.77%
Glucocorticoid receptor binding	-	0.7584	75.84%
Aromatase binding	-	0.7503	75.03%
PPAR gamma	-	0.6583	65.83%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8101	81.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.50%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.54%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.50%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.34%	97.29%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	85.65%	98.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.30%	90.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.28%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.90%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.43%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76166759
• LOTUS: LTS0244119
• wikiData: Q105251474