[(1S,2R,5S,6R,7S,9R)-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate

Details

• Internal ID: 51096948-fa44-400c-a675-0a30082d6d53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,2R,5S,6R,7S,9R)-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
• InChI: InChI=1S/C26H36O4/c1-18-13-14-22(29-19(2)27)25(5)23(16-21-17-26(18,25)30-24(21,3)4)28-15-9-12-20-10-7-6-8-11-20/h6-12,18,21-23H,13-17H2,1-5H3/b12-9+/t18-,21-,22+,23+,25+,26+/m1/s1
• InChI Key: MJGSNPALXVHNAT-RJEOBRGXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₄
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.26135963 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.5265	52.65%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6617	66.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.8715	87.15%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9029	90.29%
P-glycoprotein inhibitior	+	0.6816	68.16%
P-glycoprotein substrate	-	0.7015	70.15%
CYP3A4 substrate	+	0.6644	66.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.5616	56.16%
CYP2C19 inhibition	+	0.5674	56.74%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.7227	72.27%
CYP2C8 inhibition	+	0.6619	66.19%
CYP inhibitory promiscuity	-	0.6443	64.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6143	61.43%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9474	94.74%
Skin irritation	-	0.7304	73.04%
Skin corrosion	-	0.9604	96.04%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7867	78.67%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5983	59.83%
skin sensitisation	-	0.8213	82.13%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4747	47.47%
Acute Oral Toxicity (c)	III	0.5108	51.08%
Estrogen receptor binding	+	0.9105	91.05%
Androgen receptor binding	+	0.5587	55.87%
Thyroid receptor binding	+	0.7061	70.61%
Glucocorticoid receptor binding	+	0.7093	70.93%
Aromatase binding	+	0.7326	73.26%
PPAR gamma	+	0.6293	62.93%
Honey bee toxicity	-	0.8028	80.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.22%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.97%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.35%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.22%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.39%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL5028	O14672	ADAM10	85.73%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.04%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.50%	89.00%

Plants that contains it

• Celastrus orbiculatus

Cross-Links

• PubChem: 44561218
• NPASS: NPC473869
• ChEMBL: CHEMBL453836
• LOTUS: LTS0119539
• wikiData: Q105165413