5-Methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol

Details

• Internal ID: 53339e4d-e75e-46f8-b0a5-db9eefd68842
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: 5-methyl-12-methylidene-20-oxa-7-azaoctacyclo[9.6.2.13,6.01,8.05,17.07,16.09,14.014,18]icosane-10,19-diol
• InChI: InChI=1S/C20H25NO3/c1-7-3-19-6-9-14-18(2)4-8-5-20(14)15(19)13(23)10(7)12(22)11(19)16(20)21(9)17(18)24-8/h8-17,22-23H,1,3-6H2,2H3
• InChI Key: AESOLDZPRLNDJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₃
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.18344366 g/mol
• Topological Polar Surface Area (TPSA): 52.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	-	0.6102	61.02%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3432	34.32%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8790	87.90%
P-glycoprotein inhibitior	-	0.9057	90.57%
P-glycoprotein substrate	-	0.5704	57.04%
CYP3A4 substrate	+	0.6323	63.23%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7366	73.66%
CYP3A4 inhibition	-	0.9247	92.47%
CYP2C9 inhibition	-	0.7843	78.43%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.7613	76.13%
CYP2C8 inhibition	-	0.6988	69.88%
CYP inhibitory promiscuity	-	0.6427	64.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4659	46.59%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9621	96.21%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9055	90.55%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5350	53.50%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5353	53.53%
skin sensitisation	-	0.8190	81.90%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.8656	86.56%
Acute Oral Toxicity (c)	III	0.4719	47.19%
Estrogen receptor binding	+	0.6593	65.93%
Androgen receptor binding	+	0.6753	67.53%
Thyroid receptor binding	+	0.7541	75.41%
Glucocorticoid receptor binding	+	0.6849	68.49%
Aromatase binding	+	0.7166	71.66%
PPAR gamma	+	0.7306	73.06%
Honey bee toxicity	-	0.8554	85.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4399	43.99%

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	93.73%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	84.60%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.48%	95.89%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	84.20%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.70%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.35%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.06%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.04%	95.58%
CHEMBL2581	P07339	Cathepsin D	80.42%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.05%	98.46%

Plants that contains it

• Delphinium elatum

Cross-Links

• PubChem: 163103334
• LOTUS: LTS0263810
• wikiData: Q104910527