Ramariolide B

Details

• Internal ID: f37b56a7-b7ad-46bd-9291-d4d3072180ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2S,3S,4S)-2-decyl-3-hydroxy-1,5-dioxaspiro[3.4]oct-7-en-6-one
• InChI: InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13-15(18)16(19-13)12-11-14(17)20-16/h11-13,15,18H,2-10H2,1H3/t13-,15-,16-/m0/s1
• InChI Key: AEEYJFJPOLFDCE-BPUTZDHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9312	93.12%
Caco-2	+	0.5419	54.19%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6574	65.74%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.8923	89.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6283	62.83%
P-glycoprotein inhibitior	-	0.8741	87.41%
P-glycoprotein substrate	-	0.8383	83.83%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	-	0.8150	81.50%
CYP2D6 substrate	-	0.8658	86.58%
CYP3A4 inhibition	-	0.8128	81.28%
CYP2C9 inhibition	-	0.8643	86.43%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.6764	67.64%
CYP2C8 inhibition	-	0.8542	85.42%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4602	46.02%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.8934	89.34%
Skin irritation	+	0.5336	53.36%
Skin corrosion	-	0.8649	86.49%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4766	47.66%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5424	54.24%
skin sensitisation	-	0.8305	83.05%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6807	68.07%
Acute Oral Toxicity (c)	III	0.5377	53.77%
Estrogen receptor binding	+	0.6972	69.72%
Androgen receptor binding	-	0.5370	53.70%
Thyroid receptor binding	+	0.7634	76.34%
Glucocorticoid receptor binding	+	0.7419	74.19%
Aromatase binding	-	0.6714	67.14%
PPAR gamma	+	0.5215	52.15%
Honey bee toxicity	-	0.9778	97.78%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7679	76.79%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.17%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.30%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.99%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.36%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	86.95%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.44%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.82%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71546784
• LOTUS: LTS0257619
• wikiData: Q77373761