(1S,3R,7S,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione

Details

• Internal ID: 456d3e70-863d-4792-a9f8-2c2daa69454f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids
• IUPAC Name: (1S,3R,7S,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadec-13-ene-5,15-dione
• InChI: InChI=1S/C20H30O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h12-13,17-18H,5-11H2,1-4H3/t12-,13-,17-,18-,20+/m0/s1
• InChI Key: YPAYJFSZNKIHQZ-MRCBJOPHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8638	86.38%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7173	71.73%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.8960	89.60%
OATP1B3 inhibitior	+	0.9779	97.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7983	79.83%
P-glycoprotein inhibitior	-	0.5661	56.61%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	+	0.6467	64.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9026	90.26%
CYP3A4 inhibition	-	0.8443	84.43%
CYP2C9 inhibition	-	0.9395	93.95%
CYP2C19 inhibition	-	0.8920	89.20%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.6178	61.78%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5858	58.58%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8105	81.05%
Skin irritation	+	0.6453	64.53%
Skin corrosion	-	0.8866	88.66%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8525	85.25%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.5888	58.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5133	51.33%
Acute Oral Toxicity (c)	III	0.6008	60.08%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.6489	64.89%
Thyroid receptor binding	+	0.6008	60.08%
Glucocorticoid receptor binding	+	0.6475	64.75%
Aromatase binding	-	0.6306	63.06%
PPAR gamma	-	0.5332	53.32%
Honey bee toxicity	-	0.7615	76.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9820	98.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.88%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.16%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.33%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	85.92%	98.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.23%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	82.36%	97.79%
CHEMBL1902	P62942	FK506-binding protein 1A	82.00%	97.05%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.13%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101372775
• LOTUS: LTS0017287
• wikiData: Q105351623