Streptenol C

Details

• Internal ID: 76d993c0-6a3c-4d17-9bba-0c6732b8d1de
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one
• InChI: InChI=1S/C10H16O3/c1-2-3-4-5-9(12)8-10(13)6-7-11/h2-5,10-11,13H,6-8H2,1H3/b3-2+,5-4+/t10-/m0/s1
• InChI Key: HEBWYFWQEUKRPQ-PQSAUHCHSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• (3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one
• RefChem:185889
• 119188-92-0
• CHEMBL4100985
• CHEBI:221417

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9186	91.86%
Caco-2	+	0.8686	86.86%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8062	80.62%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8088	80.88%
BSEP inhibitior	-	0.9224	92.24%
P-glycoprotein inhibitior	-	0.9927	99.27%
P-glycoprotein substrate	-	0.8896	88.96%
CYP3A4 substrate	-	0.5905	59.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.8764	87.64%
CYP2C9 inhibition	-	0.8700	87.00%
CYP2C19 inhibition	-	0.8789	87.89%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	-	0.6840	68.40%
CYP2C8 inhibition	-	0.9802	98.02%
CYP inhibitory promiscuity	-	0.8364	83.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7176	71.76%
Eye corrosion	-	0.7227	72.27%
Eye irritation	+	0.6947	69.47%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.7617	76.17%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5513	55.13%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5164	51.64%
skin sensitisation	-	0.8798	87.98%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.9275	92.75%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5376	53.76%
Acute Oral Toxicity (c)	IV	0.5404	54.04%
Estrogen receptor binding	-	0.9054	90.54%
Androgen receptor binding	-	0.7911	79.11%
Thyroid receptor binding	-	0.7455	74.55%
Glucocorticoid receptor binding	-	0.5296	52.96%
Aromatase binding	-	0.7736	77.36%
PPAR gamma	-	0.6206	62.06%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.8568	85.68%

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	94.14%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.20%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.61%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.96%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.91%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.01%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.96%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.84%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10921190
• LOTUS: LTS0005426
• wikiData: Q105026732