Thomimarine D

Details

• Internal ID: 6e502dd3-4a93-43f8-b10f-cca78572e902
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-[(2S)-5-(hydroxymethyl)-8-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propane-1,3-diol
• SMILES (Canonical): CC1=C2CC(CCC2C(CC1)CO)C(CO)CO
• SMILES (Isomeric): CC1=C2C[C@H](CCC2C(CC1)CO)C(CO)CO
• InChI: InChI=1S/C15H26O3/c1-10-2-3-12(7-16)14-5-4-11(6-15(10)14)13(8-17)9-18/h11-14,16-18H,2-9H2,1H3/t11-,12?,14?/m0/s1
• InChI Key: QKNHVGOUETXLQW-DCBWTQNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEBI:216596
• 2-[(2S)-5-(hydroxymethyl)-8-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propane-1,3-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	+	0.6494	64.94%
Blood Brain Barrier	+	0.5502	55.02%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5475	54.75%
OATP2B1 inhibitior	-	0.8485	84.85%
OATP1B1 inhibitior	+	0.9064	90.64%
OATP1B3 inhibitior	+	0.9180	91.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6259	62.59%
BSEP inhibitior	-	0.7768	77.68%
P-glycoprotein inhibitior	-	0.8936	89.36%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	-	0.5672	56.72%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7119	71.19%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.7229	72.29%
CYP2C19 inhibition	-	0.6978	69.78%
CYP2D6 inhibition	-	0.8319	83.19%
CYP1A2 inhibition	-	0.6070	60.70%
CYP2C8 inhibition	-	0.8551	85.51%
CYP inhibitory promiscuity	-	0.6058	60.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9454	94.54%
Eye irritation	-	0.5329	53.29%
Skin irritation	-	0.8271	82.71%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.6764	67.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4376	43.76%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5032	50.32%
skin sensitisation	-	0.6812	68.12%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5585	55.85%
Acute Oral Toxicity (c)	III	0.5663	56.63%
Estrogen receptor binding	+	0.5808	58.08%
Androgen receptor binding	+	0.6520	65.20%
Thyroid receptor binding	+	0.5140	51.40%
Glucocorticoid receptor binding	-	0.6908	69.08%
Aromatase binding	-	0.6790	67.90%
PPAR gamma	-	0.7652	76.52%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.58%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.71%	91.11%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.16%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.64%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.94%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.83%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	81.69%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586132
• LOTUS: LTS0199241
• wikiData: Q77499589