(-)-Furospongin 1

Details

• Internal ID: c9b6f88d-7cc5-4db6-92c4-795e6c6179a8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,6S,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol
• SMILES (Canonical): CC(CCCC1=COC=C1)CC(CC(=CCCC2=COC=C2)C)O
• SMILES (Isomeric): C[C@H](CCCC1=COC=C1)C[C@@H](C/C(=C/CCC2=COC=C2)/C)O
• InChI: InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18,21-22H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-,21-/m1/s1
• InChI Key: SFDYMPBPKHWFDV-RHKGMESRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• J3.582.367K
• (E,6S,8R)-1,11-Bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6486	64.86%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5594	55.94%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7465	74.65%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8080	80.80%
P-glycoprotein inhibitior	-	0.4702	47.02%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.6660	66.60%
CYP3A4 inhibition	-	0.6759	67.59%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.7296	72.96%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.6030	60.30%
CYP2C8 inhibition	-	0.7612	76.12%
CYP inhibitory promiscuity	-	0.6854	68.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Non-required	0.5366	53.66%
Eye corrosion	-	0.9597	95.97%
Eye irritation	-	0.8878	88.78%
Skin irritation	-	0.5915	59.15%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7445	74.45%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5571	55.71%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5672	56.72%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6780	67.80%
Acute Oral Toxicity (c)	III	0.7222	72.22%
Estrogen receptor binding	+	0.5772	57.72%
Androgen receptor binding	+	0.5233	52.33%
Thyroid receptor binding	+	0.6001	60.01%
Glucocorticoid receptor binding	-	0.5420	54.20%
Aromatase binding	+	0.5493	54.93%
PPAR gamma	+	0.6693	66.93%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6568	65.68%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.59%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.92%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.48%	90.71%
CHEMBL2039	P27338	Monoamine oxidase B	90.17%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.84%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.67%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.77%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	81.97%	93.31%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.97%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%

Plants that contains it

• Bombax ceiba
• Juniperus chinensis

Cross-Links

• PubChem: 12309980
• NPASS: NPC193517
• LOTUS: LTS0096704
• wikiData: Q105251698