[(1R,3E,5R,7S,11R,12R,13S,14R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate

Details

• Internal ID: 9d5e10fe-565d-4a7d-8e46-8285cd41f930
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,3E,5R,7S,11R,12R,13S,14R)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
• InChI: InChI=1S/C26H36O7/c1-13-9-10-19-20(25(19,7)8)11-14(2)24(30)26(33-18(6)29)12-15(3)23(32-17(5)28)21(26)22(13)31-16(4)27/h11,15,19-23H,1,9-10,12H2,2-8H3/b14-11+/t15-,19+,20-,21+,22+,23+,26-/m1/s1
• InChI Key: WFMPZQDIRPRCNA-BKCYVMMZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₇
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.24610348 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	-	0.5772	57.72%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6475	64.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	+	0.8592	85.92%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4928	49.28%
P-glycoprotein inhibitior	+	0.8217	82.17%
P-glycoprotein substrate	-	0.6264	62.64%
CYP3A4 substrate	+	0.6987	69.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.6648	66.48%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.6212	62.12%
CYP2C8 inhibition	-	0.5840	58.40%
CYP inhibitory promiscuity	-	0.9222	92.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5446	54.46%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.8404	84.04%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6156	61.56%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5962	59.62%
skin sensitisation	+	0.4870	48.70%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6085	60.85%
Acute Oral Toxicity (c)	III	0.5623	56.23%
Estrogen receptor binding	+	0.7454	74.54%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	+	0.6813	68.13%
Glucocorticoid receptor binding	+	0.6736	67.36%
Aromatase binding	-	0.4903	49.03%
PPAR gamma	+	0.6966	69.66%
Honey bee toxicity	-	0.6726	67.26%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6349	63.49%
Fish aquatic toxicity	+	0.9844	98.44%

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	94.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.35%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.97%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.95%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.02%	93.03%
CHEMBL5255	O00206	Toll-like receptor 4	80.90%	92.50%

Plants that contains it

• Euphorbia epithymoides
• Euphorbia hyberna

Cross-Links

• PubChem: 5322005
• LOTUS: LTS0167670
• wikiData: Q105304063