Flammuspirone C

Details

• Internal ID: dadcdf58-7b00-4de9-8a0b-c45a2e0cb639
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5S,6R,9R,10R)-10-hydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O3/c1-9-7-15(8-12(9)16)10(2)5-6-11(13(15)17)14(3,4)18/h7,10-11,13,17-18H,5-6,8H2,1-4H3/t10-,11-,13-,15+/m1/s1
• InChI Key: BNNZBCVVNMFWMD-CVMIBZJCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (5S,6R,9R,10R)-10-hydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro[4.5]dec-3-en-2-one
• (5S,6R,9R,10R)-10-hydroxy-9-(2-hydroxypropan-2-yl)-3,6-dimethylspiro(4.5)dec-3-en-2-one
• RefChem:140574
• CHEBI:218726

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.6382	63.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7473	74.73%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.8827	88.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.7966	79.66%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.8151	81.51%
CYP3A4 substrate	+	0.5236	52.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.8547	85.47%
CYP2C9 inhibition	-	0.7081	70.81%
CYP2C19 inhibition	-	0.8357	83.57%
CYP2D6 inhibition	-	0.9416	94.16%
CYP1A2 inhibition	-	0.7825	78.25%
CYP2C8 inhibition	-	0.9310	93.10%
CYP inhibitory promiscuity	-	0.8327	83.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9523	95.23%
Carcinogenicity (trinary)	Non-required	0.5089	50.89%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.7555	75.55%
Skin irritation	+	0.6645	66.45%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6008	60.08%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	+	0.5062	50.62%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5896	58.96%
Acute Oral Toxicity (c)	II	0.3236	32.36%
Estrogen receptor binding	-	0.7706	77.06%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	-	0.7433	74.33%
Aromatase binding	-	0.8133	81.33%
PPAR gamma	-	0.6409	64.09%
Honey bee toxicity	-	0.8955	89.55%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9839	98.39%

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	93.97%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.49%	93.04%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.17%	97.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.86%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.58%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.00%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.21%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591384
• LOTUS: LTS0118024
• wikiData: Q104938931