[(1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl] acetate

Details

• Internal ID: ee82265b-f24a-41e4-9a5b-5ea52077e2ae
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(1S,8S,11R,12R,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl] acetate
• InChI: InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13?,15+,16?,17?,20-,21+,22+/m1/s1
• InChI Key: WDPSZJMRQVJIBN-KNEPFWCTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.6201	62.01%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7772	77.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8490	84.90%
OATP1B3 inhibitior	+	0.8918	89.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6159	61.59%
P-glycoprotein inhibitior	+	0.6727	67.27%
P-glycoprotein substrate	-	0.7972	79.72%
CYP3A4 substrate	+	0.7108	71.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8906	89.06%
CYP3A4 inhibition	-	0.7420	74.20%
CYP2C9 inhibition	-	0.7337	73.37%
CYP2C19 inhibition	-	0.8228	82.28%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.6427	64.27%
CYP2C8 inhibition	+	0.4491	44.91%
CYP inhibitory promiscuity	-	0.8687	86.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4842	48.42%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8751	87.51%
Skin irritation	-	0.5707	57.07%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.7664	76.64%
skin sensitisation	-	0.7632	76.32%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7264	72.64%
Acute Oral Toxicity (c)	III	0.4789	47.89%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.6854	68.54%
Thyroid receptor binding	+	0.7799	77.99%
Glucocorticoid receptor binding	+	0.7989	79.89%
Aromatase binding	+	0.7453	74.53%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.6984	69.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	95.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.92%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.08%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.39%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.19%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.47%	89.00%
CHEMBL5028	O14672	ADAM10	83.98%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.45%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%

Plants that contains it

• Suregada multiflora

Cross-Links

• PubChem: 137705450
• LOTUS: LTS0257357
• wikiData: Q105302589