Capillosanane Q

Details

• Internal ID: fee1adba-73be-43f9-bac3-5b70dd4e6a0a
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4Z,5R,10R)-2,2,10-trimethyl-4-(2-oxopropylidene)-6-oxaspiro[4.5]decan-7-one
• InChI: InChI=1S/C15H22O3/c1-10-5-6-13(17)18-15(10)9-14(3,4)8-12(15)7-11(2)16/h7,10H,5-6,8-9H2,1-4H3/b12-7-/t10-,15-/m1/s1
• InChI Key: IBQIHYCIZUNKBO-LZAIWYQLSA-N
• Popularity: 2 references 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): 43.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 3
• 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	+	0.9878	98.78%
Caco-2	+	0.8667	86.67%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7463	74.63%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9077	90.77%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8315	83.15%
P-glycoprotein inhibitior	-	0.9347	93.47%
P-glycoprotein substrate	-	0.8391	83.91%
CYP3A4 substrate	+	0.5777	57.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9043	90.43%
CYP3A4 inhibition	-	0.9108	91.08%
CYP2C9 inhibition	-	0.8817	88.17%
CYP2C19 inhibition	-	0.7748	77.48%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.8246	82.46%
CYP2C8 inhibition	-	0.8674	86.74%
CYP inhibitory promiscuity	-	0.9589	95.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6100	61.00%
Eye corrosion	-	0.9721	97.21%
Eye irritation	-	0.6501	65.01%
Skin irritation	+	0.5881	58.81%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6600	66.00%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5532	55.32%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5547	55.47%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	-	0.8497	84.97%
Androgen receptor binding	+	0.5211	52.11%
Thyroid receptor binding	+	0.5202	52.02%
Glucocorticoid receptor binding	-	0.6623	66.23%
Aromatase binding	-	0.8481	84.81%
PPAR gamma	-	0.7217	72.17%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9713	97.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.96%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.04%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.96%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.27%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73349164
• LOTUS: LTS0238955
• wikiData: Q105089642