5'-(Furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione

Details

• Internal ID: 5294f6bd-38be-4979-91f6-8c557b07da27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione
• SMILES (Canonical): CC1CCC2C(CC(=O)CC2C13CC(OC3=O)C4=COC=C4)C
• SMILES (Isomeric): CC1CCC2C(CC(=O)CC2C13CC(OC3=O)C4=COC=C4)C
• InChI: InChI=1S/C19H24O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-6,10-12,15-17H,3-4,7-9H2,1-2H3
• InChI Key: SRNFODIJXVPXHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7427	74.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7342	73.42%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8803	88.03%
P-glycoprotein inhibitior	-	0.8046	80.46%
P-glycoprotein substrate	-	0.7334	73.34%
CYP3A4 substrate	+	0.6187	61.87%
CYP2C9 substrate	+	0.5954	59.54%
CYP2D6 substrate	-	0.8093	80.93%
CYP3A4 inhibition	-	0.6310	63.10%
CYP2C9 inhibition	-	0.8163	81.63%
CYP2C19 inhibition	-	0.8520	85.20%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	-	0.5871	58.71%
CYP inhibitory promiscuity	-	0.9352	93.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9816	98.16%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.7570	75.70%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7891	78.91%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.9178	91.78%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5473	54.73%
Acute Oral Toxicity (c)	III	0.6345	63.45%
Estrogen receptor binding	+	0.7794	77.94%
Androgen receptor binding	+	0.5988	59.88%
Thyroid receptor binding	-	0.6701	67.01%
Glucocorticoid receptor binding	+	0.6526	65.26%
Aromatase binding	+	0.5806	58.06%
PPAR gamma	-	0.7031	70.31%
Honey bee toxicity	-	0.7805	78.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.23%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.45%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.74%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.55%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	87.47%	92.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.97%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.13%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.62%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.83%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%

Plants that contains it

• Croton cajucara

Cross-Links

• PubChem: 12304149
• LOTUS: LTS0021801
• wikiData: Q105259305