Amphidinolide W

Details

• Internal ID: 3d71f814-bb32-4283-af07-1ddfaf1a2ad6
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3S,7S,10Z,12S)-12-[(1S,3R,4E,6E)-1-hydroxy-3,5-dimethylnona-4,6-dienyl]-3,7-dimethyl-1-oxacyclododec-10-ene-2,6-dione
• InChI: InChI=1S/C24H38O4/c1-6-7-10-17(2)15-18(3)16-22(26)23-12-9-8-11-19(4)21(25)14-13-20(5)24(27)28-23/h7,9-10,12,15,18-20,22-23,26H,6,8,11,13-14,16H2,1-5H3/b10-7+,12-9-,17-15+/t18-,19-,20-,22-,23-/m0/s1
• InChI Key: VWINOFLMOJPXGV-BMNJTIFCSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.6183	61.83%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6582	65.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8577	85.77%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9745	97.45%
P-glycoprotein inhibitior	+	0.7416	74.16%
P-glycoprotein substrate	-	0.5069	50.69%
CYP3A4 substrate	+	0.5887	58.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	+	0.5220	52.20%
CYP2C9 inhibition	-	0.9274	92.74%
CYP2C19 inhibition	-	0.6926	69.26%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8267	82.67%
CYP2C8 inhibition	-	0.7082	70.82%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7066	70.66%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.9682	96.82%
Skin irritation	+	0.5274	52.74%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6973	69.73%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7302	73.02%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5608	56.08%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8376	83.76%
Acute Oral Toxicity (c)	III	0.5857	58.57%
Estrogen receptor binding	+	0.5570	55.70%
Androgen receptor binding	-	0.5419	54.19%
Thyroid receptor binding	-	0.5531	55.31%
Glucocorticoid receptor binding	+	0.5566	55.66%
Aromatase binding	-	0.7257	72.57%
PPAR gamma	-	0.6243	62.43%
Honey bee toxicity	-	0.8486	84.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9703	97.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	89.55%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.90%	89.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.91%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.28%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.14%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.01%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.56%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101177228
• LOTUS: LTS0262771
• wikiData: Q105298107