Thomimarine C

Details

• Internal ID: af0e4eb0-0399-4e2a-be7d-9dda84a1746c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,6S,9S)-10-(hydroxymethyl)-2,6-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-10-yl]methanol
• InChI: InChI=1S/C15H24O3/c1-11-4-3-6-13(2)7-5-12-8-15(11,13)18-14(12,9-16)10-17/h4,12,16-17H,3,5-10H2,1-2H3/t12-,13-,15+/m0/s1
• InChI Key: DIUAPTDOZSNEPF-KCQAQPDRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9603	96.03%
Caco-2	+	0.8615	86.15%
Blood Brain Barrier	+	0.7109	71.09%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4350	43.50%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6149	61.49%
BSEP inhibitior	-	0.8472	84.72%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.8589	85.89%
CYP3A4 substrate	+	0.5668	56.68%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7463	74.63%
CYP3A4 inhibition	-	0.9015	90.15%
CYP2C9 inhibition	-	0.7226	72.26%
CYP2C19 inhibition	-	0.7295	72.95%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.7951	79.51%
CYP2C8 inhibition	-	0.7089	70.89%
CYP inhibitory promiscuity	-	0.5965	59.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5874	58.74%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.6001	60.01%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.7507	75.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5931	59.31%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6049	60.49%
skin sensitisation	-	0.8255	82.55%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5135	51.35%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	-	0.6200	62.00%
Androgen receptor binding	+	0.5556	55.56%
Thyroid receptor binding	-	0.6541	65.41%
Glucocorticoid receptor binding	-	0.5072	50.72%
Aromatase binding	-	0.5927	59.27%
PPAR gamma	-	0.7521	75.21%
Honey bee toxicity	-	0.9503	95.03%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9028	90.28%

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	95.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.41%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.53%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586874
• LOTUS: LTS0038743
• wikiData: Q77516550