Flammuspirone J

Details

• Internal ID: d2f654a7-70e6-4a0a-b21a-3ccbb5ffe1c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5R,6S,7S,9S,10R)-7,10-dihydroxy-3,6-dimethyl-9-prop-1-en-2-ylspiro[4.5]dec-3-en-2-one
• SMILES (Canonical): CC1C(CC(C(C12CC(=O)C(=C2)C)O)C(=C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H](C[C@H]([C@H]([C@@]12CC(=O)C(=C2)C)O)C(=C)C)O
• InChI: InChI=1S/C15H22O3/c1-8(2)11-5-12(16)10(4)15(14(11)18)6-9(3)13(17)7-15/h6,10-12,14,16,18H,1,5,7H2,2-4H3/t10-,11+,12+,14-,15+/m1/s1
• InChI Key: QQPYRRKWBQDANM-NUNXZZDCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6578	65.78%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9017	90.17%
P-glycoprotein inhibitior	-	0.9322	93.22%
P-glycoprotein substrate	-	0.7111	71.11%
CYP3A4 substrate	+	0.5232	52.32%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.8498	84.98%
CYP2C9 inhibition	-	0.8913	89.13%
CYP2C19 inhibition	-	0.8194	81.94%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9298	92.98%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.9035	90.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8613	86.13%
Carcinogenicity (trinary)	Non-required	0.5450	54.50%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.6971	69.71%
Skin irritation	+	0.6083	60.83%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5722	57.22%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	+	0.5840	58.40%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4663	46.63%
Acute Oral Toxicity (c)	III	0.6454	64.54%
Estrogen receptor binding	-	0.8003	80.03%
Androgen receptor binding	-	0.5291	52.91%
Thyroid receptor binding	-	0.6702	67.02%
Glucocorticoid receptor binding	-	0.7329	73.29%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.7361	73.61%
Honey bee toxicity	-	0.7696	76.96%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9640	96.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.98%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.58%	94.80%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.19%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.83%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.78%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.89%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.69%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.01%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591378
• LOTUS: LTS0048981
• wikiData: Q105225982