Strobilol L

Details

• Internal ID: 670d7347-d25a-4988-a49e-628139f80188
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2S,4R,4aS,8R,8aS)-1-(3-hydroxyprop-1-en-2-yl)-4,7-dimethyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalene-1,2,8-triol
• InChI: InChI=1S/C15H24O4/c1-8-4-5-11-9(2)6-12(17)15(19,10(3)7-16)13(11)14(8)18/h4,9,11-14,16-19H,3,5-7H2,1-2H3/t9-,11+,12+,13+,14+,15?/m1/s1
• InChI Key: TXXXXSPZAXYJCO-UPXUBPAJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	-	0.7962	79.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5521	55.21%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8706	87.06%
BSEP inhibitior	-	0.9789	97.89%
P-glycoprotein inhibitior	-	0.9402	94.02%
P-glycoprotein substrate	-	0.6025	60.25%
CYP3A4 substrate	+	0.5493	54.93%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.7610	76.10%
CYP3A4 inhibition	-	0.8359	83.59%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.8084	80.84%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	-	0.8286	82.86%
CYP2C8 inhibition	-	0.8756	87.56%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7268	72.68%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9557	95.57%
Skin irritation	-	0.6994	69.94%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7546	75.46%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6209	62.09%
skin sensitisation	-	0.8113	81.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5803	58.03%
Estrogen receptor binding	-	0.6414	64.14%
Androgen receptor binding	+	0.5381	53.81%
Thyroid receptor binding	+	0.5174	51.74%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6996	69.96%
PPAR gamma	-	0.7189	71.89%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	93.45%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.63%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.64%	86.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.24%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.10%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.59%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.73%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588537
• LOTUS: LTS0270555
• wikiData: Q105267148