Stemodinone

Details

• Internal ID: 6fd6b69f-26b3-4ddf-be2d-ec3ed014c97e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aphidicolane and stemodane diterpenoids
• IUPAC Name: (1R,2S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecan-4-one
• InChI: InChI=1S/C20H32O2/c1-17(2)11-15(21)12-18(3)16(17)6-5-13-9-14-10-20(13,18)8-7-19(14,4)22/h13-14,16,22H,5-12H2,1-4H3/t13-,14-,16-,18-,19-,20+/m0/s1
• InChI Key: MTHCEQRYJNYWKN-BVJMBNRTSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 41943-80-0
• (1R,2S,7S,10S,12S,13S)-13-hydroxy-2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecan-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7902	79.02%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6373	63.73%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9654	96.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6544	65.44%
P-glycoprotein inhibitior	-	0.8178	81.78%
P-glycoprotein substrate	-	0.8175	81.75%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.6440	64.40%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	-	0.9175	91.75%
CYP2C9 inhibition	-	0.7205	72.05%
CYP2C19 inhibition	-	0.8570	85.70%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.7554	75.54%
CYP2C8 inhibition	-	0.7494	74.94%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6402	64.02%
Eye corrosion	-	0.9731	97.31%
Eye irritation	-	0.7911	79.11%
Skin irritation	+	0.5340	53.40%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5902	59.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6402	64.02%
skin sensitisation	+	0.5460	54.60%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6488	64.88%
Acute Oral Toxicity (c)	III	0.7872	78.72%
Estrogen receptor binding	+	0.7901	79.01%
Androgen receptor binding	-	0.5659	56.59%
Thyroid receptor binding	+	0.5993	59.93%
Glucocorticoid receptor binding	+	0.7451	74.51%
Aromatase binding	+	0.6934	69.34%
PPAR gamma	-	0.7412	74.12%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6666	66.66%
Fish aquatic toxicity	+	0.9260	92.60%

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	96.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.60%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	91.97%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.63%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.77%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.81%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.66%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.77%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	82.48%	98.03%
CHEMBL217	P14416	Dopamine D2 receptor	81.69%	95.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.28%	96.77%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.39%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11055854
• LOTUS: LTS0209016
• wikiData: Q105171688