Flammuspirone B

Details

• Internal ID: 72ac0181-337d-4cc6-9bed-4c089839684f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (5S,6R,8S,9R,10R)-8,10-dihydroxy-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-2-one
• InChI: InChI=1S/C15H24O3/c1-8(2)13-11(16)5-10(4)15(14(13)18)6-9(3)12(17)7-15/h6,8,10-11,13-14,16,18H,5,7H2,1-4H3/t10-,11+,13-,14-,15+/m1/s1
• InChI Key: XBWCLRXIMHVQNH-BJBXXJATSA-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: 2.00
• Atomic LogP (AlogP): 1.93
• 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	+	0.9923	99.23%
Caco-2	+	0.7078	70.78%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6487	64.87%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7461	74.61%
P-glycoprotein inhibitior	-	0.8960	89.60%
P-glycoprotein substrate	-	0.7386	73.86%
CYP3A4 substrate	-	0.5071	50.71%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.7603	76.03%
CYP2C9 inhibition	-	0.7409	74.09%
CYP2C19 inhibition	-	0.7704	77.04%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.8578	85.78%
CYP2C8 inhibition	-	0.9706	97.06%
CYP inhibitory promiscuity	-	0.7956	79.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4819	48.19%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8842	88.42%
Skin irritation	+	0.5725	57.25%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4223	42.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5262	52.62%
skin sensitisation	+	0.5187	51.87%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7820	78.20%
Acute Oral Toxicity (c)	I	0.3476	34.76%
Estrogen receptor binding	-	0.8750	87.50%
Androgen receptor binding	+	0.5894	58.94%
Thyroid receptor binding	-	0.5669	56.69%
Glucocorticoid receptor binding	-	0.8537	85.37%
Aromatase binding	-	0.8243	82.43%
PPAR gamma	-	0.6991	69.91%
Honey bee toxicity	-	0.7677	76.77%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9718	97.18%

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	94.51%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	90.84%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.78%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.47%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.12%	90.08%
CHEMBL4208	P20618	Proteasome component C5	83.83%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.46%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.26%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.31%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591383
• LOTUS: LTS0126172
• wikiData: Q105324763