Ramariolide D

Details

• Internal ID: fbf86a7c-c44f-4922-bb6f-22b8cb6f555b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-[(2S)-2-hydroxydodec-11-enylidene]furan-2-one
• SMILES (Canonical): C=CCCCCCCCCC(C=C1C=CC(=O)O1)O
• SMILES (Isomeric): C=CCCCCCCCC[C@@H](C=C1C=CC(=O)O1)O
• InChI: InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-9-10-14(17)13-15-11-12-16(18)19-15/h2,11-14,17H,1,3-10H2/t14-/m0/s1
• InChI Key: ZILUHCQIRKRPBY-AWEZNQCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

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	-	0.6125	61.25%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7324	73.24%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9244	92.44%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6446	64.46%
P-glycoprotein inhibitior	-	0.8062	80.62%
P-glycoprotein substrate	-	0.9261	92.61%
CYP3A4 substrate	-	0.5403	54.03%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.8842	88.42%
CYP2C9 inhibition	-	0.9271	92.71%
CYP2C19 inhibition	-	0.7199	71.99%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.9006	90.06%
CYP2C8 inhibition	-	0.8783	87.83%
CYP inhibitory promiscuity	-	0.9343	93.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.6280	62.80%
Eye irritation	+	0.6593	65.93%
Skin irritation	-	0.5832	58.32%
Skin corrosion	-	0.8565	85.65%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8331	83.31%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.7633	76.33%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5662	56.62%
Acute Oral Toxicity (c)	III	0.7157	71.57%
Estrogen receptor binding	+	0.8132	81.32%
Androgen receptor binding	-	0.8126	81.26%
Thyroid receptor binding	+	0.6651	66.51%
Glucocorticoid receptor binding	+	0.7100	71.00%
Aromatase binding	-	0.5196	51.96%
PPAR gamma	+	0.7806	78.06%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	+	0.7636	76.36%

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	96.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL1829	O15379	Histone deacetylase 3	88.94%	95.00%
CHEMBL3401	O75469	Pregnane X receptor	88.87%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587587
• LOTUS: LTS0157241
• wikiData: Q77569825