3-Acetoxyspathulenol

Details

• Internal ID: a1f421ac-dfe7-4dea-975c-bc45c9e61938
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: [(1aR,4aR,6R,7R,7aR,7bR)-7-hydroxy-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-6-yl] acetate
• InChI: InChI=1S/C17H26O3/c1-9-6-7-12-15(16(12,3)4)14-11(9)8-13(17(14,5)19)20-10(2)18/h11-15,19H,1,6-8H2,2-5H3/t11-,12+,13+,14+,15+,17-/m0/s1
• InChI Key: WNMGZFRQTATSEH-CXECBNLGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.5091	50.91%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.8661	86.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9250	92.50%
P-glycoprotein inhibitior	-	0.8203	82.03%
P-glycoprotein substrate	-	0.8810	88.10%
CYP3A4 substrate	+	0.6510	65.10%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	-	0.6082	60.82%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.5669	56.69%
CYP2C8 inhibition	-	0.6528	65.28%
CYP inhibitory promiscuity	-	0.9129	91.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6054	60.54%
Eye corrosion	-	0.9787	97.87%
Eye irritation	-	0.9051	90.51%
Skin irritation	+	0.5069	50.69%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3786	37.86%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.5611	56.11%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5336	53.36%
Acute Oral Toxicity (c)	III	0.5948	59.48%
Estrogen receptor binding	+	0.7742	77.42%
Androgen receptor binding	+	0.5699	56.99%
Thyroid receptor binding	-	0.5116	51.16%
Glucocorticoid receptor binding	+	0.7492	74.92%
Aromatase binding	+	0.5211	52.11%
PPAR gamma	-	0.5763	57.63%
Honey bee toxicity	-	0.7383	73.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5645	56.45%
Fish aquatic toxicity	+	0.9887	98.87%

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	95.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	92.77%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.57%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.13%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.79%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.69%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.64%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.42%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.16%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10826470
• LOTUS: LTS0217465
• wikiData: Q105309148