Eutypellone A

Details

• Internal ID: 032919da-458b-48f0-ada6-89fefe05e4e1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2R,4bS,5R,8aS,10R)-2-ethenyl-1,5,10-trihydroxy-2,4b,8,8-tetramethyl-1,3,4,5,6,7,8a,10-octahydrophenanthren-9-one
• InChI: InChI=1S/C20H30O4/c1-6-19(4)10-7-11-13(17(19)24)14(22)15(23)16-18(2,3)9-8-12(21)20(11,16)5/h6,12,14,16-17,21-22,24H,1,7-10H2,2-5H3/t12-,14-,16+,17-,19+,20+/m1/s1
• InChI Key: KKWFUTJLCATXQH-QTJPKYNYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	-	0.5522	55.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6896	68.96%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	-	0.2632	26.32%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5321	53.21%
BSEP inhibitior	-	0.5810	58.10%
P-glycoprotein inhibitior	-	0.7835	78.35%
P-glycoprotein substrate	-	0.8590	85.90%
CYP3A4 substrate	+	0.6383	63.83%
CYP2C9 substrate	-	0.8495	84.95%
CYP2D6 substrate	-	0.7671	76.71%
CYP3A4 inhibition	-	0.7744	77.44%
CYP2C9 inhibition	-	0.8102	81.02%
CYP2C19 inhibition	-	0.7801	78.01%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	-	0.8444	84.44%
CYP2C8 inhibition	-	0.8707	87.07%
CYP inhibitory promiscuity	-	0.8895	88.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6482	64.82%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9030	90.30%
Skin irritation	+	0.5591	55.91%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4704	47.04%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	-	0.6457	64.57%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6676	66.76%
Acute Oral Toxicity (c)	I	0.4480	44.80%
Estrogen receptor binding	+	0.6858	68.58%
Androgen receptor binding	+	0.6061	60.61%
Thyroid receptor binding	+	0.6458	64.58%
Glucocorticoid receptor binding	+	0.7158	71.58%
Aromatase binding	+	0.5243	52.43%
PPAR gamma	-	0.6129	61.29%
Honey bee toxicity	-	0.6828	68.28%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	93.69%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.05%	95.56%
CHEMBL1871	P10275	Androgen Receptor	89.90%	96.43%
CHEMBL2581	P07339	Cathepsin D	89.46%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.13%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.55%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	87.52%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.32%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.74%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.40%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53496765
• LOTUS: LTS0074622
• wikiData: Q75057302