[(1R,2S,3R,6R,7R,8R,9S,12S,13S)-3-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

Details

• Internal ID: e9c2a540-a41a-483d-8f16-7c98dfddf2e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
• IUPAC Name: [(1R,2S,3R,6R,7R,8R,9S,12S,13S)-3-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
• InChI: InChI=1S/C26H44O7/c1-8-9-20(29)33-26(7)13-11-19(28)24(5,30)14-18-22-21(23(26)31-18)17(15(2)3)10-12-25(22,6)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26+/m1/s1
• InChI Key: NZZIMSYNSHSKMZ-HPDJMWJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₇
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.30870374 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9660	96.60%
Caco-2	-	0.6446	64.46%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7687	76.87%
OATP2B1 inhibitior	-	0.8644	86.44%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	+	0.8679	86.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8744	87.44%
P-glycoprotein inhibitior	-	0.4848	48.48%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6766	67.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	+	0.6993	69.93%
CYP2C9 inhibition	-	0.7038	70.38%
CYP2C19 inhibition	-	0.6420	64.20%
CYP2D6 inhibition	-	0.9574	95.74%
CYP1A2 inhibition	-	0.7169	71.69%
CYP2C8 inhibition	-	0.5761	57.61%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6692	66.92%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9492	94.92%
Skin irritation	-	0.5300	53.00%
Skin corrosion	-	0.8957	89.57%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4153	41.53%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6402	64.02%
skin sensitisation	-	0.8693	86.93%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5926	59.26%
Acute Oral Toxicity (c)	II	0.2922	29.22%
Estrogen receptor binding	+	0.7926	79.26%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.7855	78.55%
Aromatase binding	+	0.7171	71.71%
PPAR gamma	+	0.5581	55.81%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9815	98.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.80%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.49%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.41%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.02%	96.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.98%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.54%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.65%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.21%	92.62%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	87.88%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.81%	94.80%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.97%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.43%	96.77%
CHEMBL1871	P10275	Androgen Receptor	85.32%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.73%	95.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.59%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.36%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.44%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.14%	89.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.65%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	81.32%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.80%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	80.48%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.34%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	80.11%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162869686
• LOTUS: LTS0045201
• wikiData: Q105188531