Tetrahydrofurospongin-2

Details

• Internal ID: 123ed1fb-4cba-4bd0-b7bc-17cb9cfb0058
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (4R,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundecan-6-one
• SMILES (Canonical): CC(CCCC1=COC=C1)CC(=O)CC(C)CCCC2=COC=C2
• SMILES (Isomeric): C[C@H](CCCC1=COC=C1)CC(=O)C[C@@H](C)CCCC2=COC=C2
• 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/h9-12,15-18H,3-8,13-14H2,1-2H3/t17-,18+
• InChI Key: GUCJAPKUQUQDNJ-HDICACEKSA-N
• Popularity: 2 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): 43.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.84
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• CHEBI:67724
• CHEMBL1802227
• Q27136197
• (4S,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundecan-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6836	68.36%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8137	81.37%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8835	88.35%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7781	77.81%
P-glycoprotein inhibitior	+	0.5912	59.12%
P-glycoprotein substrate	-	0.7874	78.74%
CYP3A4 substrate	-	0.5452	54.52%
CYP2C9 substrate	+	0.5957	59.57%
CYP2D6 substrate	-	0.7333	73.33%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8153	81.53%
CYP2C19 inhibition	-	0.7962	79.62%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	-	0.5951	59.51%
CYP2C8 inhibition	-	0.9369	93.69%
CYP inhibitory promiscuity	-	0.8368	83.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6225	62.25%
Eye corrosion	-	0.8153	81.53%
Eye irritation	-	0.8521	85.21%
Skin irritation	-	0.5715	57.15%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8523	85.23%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.6818	68.18%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5269	52.69%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5347	53.47%
Acute Oral Toxicity (c)	III	0.7833	78.33%
Estrogen receptor binding	+	0.5650	56.50%
Androgen receptor binding	-	0.5774	57.74%
Thyroid receptor binding	+	0.5502	55.02%
Glucocorticoid receptor binding	-	0.6166	61.66%
Aromatase binding	-	0.6450	64.50%
PPAR gamma	+	0.5417	54.17%
Honey bee toxicity	-	0.9758	97.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9329	93.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.11%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.61%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.42%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.91%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.95%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.57%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21672086
• LOTUS: LTS0093319
• wikiData: Q27136197