Furoscrobiculin C

Details

• Internal ID: bcedb35d-e91b-4f79-b410-83327cc90730
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5S,5aS,8aR,9S)-9-ethoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[6,7-c]furan-5-ol
• InChI: InChI=1S/C17H26O3/c1-5-20-15-12-7-16(2,3)8-14(12)17(4,18)6-11-9-19-10-13(11)15/h9-10,12,14-15,18H,5-8H2,1-4H3/t12-,14+,15+,17+/m1/s1
• InChI Key: BEOURFILOSTXKS-DYWXZXKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8160	81.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4821	48.21%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8943	89.43%
P-glycoprotein inhibitior	-	0.8846	88.46%
P-glycoprotein substrate	-	0.7802	78.02%
CYP3A4 substrate	+	0.6035	60.35%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.7026	70.26%
CYP3A4 inhibition	-	0.8678	86.78%
CYP2C9 inhibition	-	0.5320	53.20%
CYP2C19 inhibition	-	0.5109	51.09%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.6104	61.04%
CYP2C8 inhibition	-	0.5744	57.44%
CYP inhibitory promiscuity	-	0.7816	78.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.8134	81.34%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8731	87.31%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7186	71.86%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5923	59.23%
Acute Oral Toxicity (c)	III	0.5651	56.51%
Estrogen receptor binding	-	0.4815	48.15%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6742	67.42%
Glucocorticoid receptor binding	-	0.6663	66.63%
Aromatase binding	-	0.5863	58.63%
PPAR gamma	-	0.5332	53.32%
Honey bee toxicity	-	0.8117	81.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6150	61.50%
Fish aquatic toxicity	+	0.9501	95.01%

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	98.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.51%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.12%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.88%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.35%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.37%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102239768
• LOTUS: LTS0250935
• wikiData: Q77509193