Stereumin I

Details

• Internal ID: 2e510a8f-a52c-457f-ab80-23b24c6d2114
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,3aR,6S,6aR,7R,9aS,9bR)-6,7,9a-trihydroxy-3,6-dimethyl-9-methylidene-3,3a,4,5,6a,7,8,9b-octahydro-2H-phenalen-1-one
• InChI: InChI=1S/C16H24O4/c1-8-6-12(18)16(20)9(2)7-11(17)14-13(16)10(8)4-5-15(14,3)19/h8,10-11,13-14,17,19-20H,2,4-7H2,1,3H3/t8-,10+,11+,13+,14-,15-,16-/m0/s1
• InChI Key: BTLLXBBHLLVWER-VXASSCBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	-	0.5438	54.38%
Blood Brain Barrier	+	0.6527	65.27%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6767	67.67%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.8716	87.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5916	59.16%
BSEP inhibitior	-	0.9630	96.30%
P-glycoprotein inhibitior	-	0.9098	90.98%
P-glycoprotein substrate	-	0.7789	77.89%
CYP3A4 substrate	+	0.5923	59.23%
CYP2C9 substrate	-	0.8278	82.78%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.7253	72.53%
CYP2C9 inhibition	-	0.8664	86.64%
CYP2C19 inhibition	-	0.8501	85.01%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.8323	83.23%
CYP2C8 inhibition	-	0.9090	90.90%
CYP inhibitory promiscuity	-	0.9282	92.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.7882	78.82%
Skin irritation	+	0.5731	57.31%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7563	75.63%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6819	68.19%
skin sensitisation	-	0.6925	69.25%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7962	79.62%
Acute Oral Toxicity (c)	I	0.3688	36.88%
Estrogen receptor binding	+	0.5576	55.76%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	+	0.6614	66.14%
Glucocorticoid receptor binding	+	0.7069	70.69%
Aromatase binding	-	0.6429	64.29%
PPAR gamma	-	0.8440	84.40%
Honey bee toxicity	-	0.8469	84.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9909	99.09%

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	92.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	91.28%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.54%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.51%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.46%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.58%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.56%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.98%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.92%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.03%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.44%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	82.31%	97.05%
CHEMBL1937	Q92769	Histone deacetylase 2	81.82%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.90%	97.09%
CHEMBL1871	P10275	Androgen Receptor	80.36%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585677
• LOTUS: LTS0005555
• wikiData: Q104945709