(19-Acetyloxy-9,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) acetate

Details

• Internal ID: 80981938-19cb-4041-87ae-a8e0f32291e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: (19-acetyloxy-9,10-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) acetate
• InChI: InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(31-12(3)27)15(10)19(28)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3
• InChI Key: FWYGVCOTAAEFJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₁NO₆
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.21513771 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7011	70.11%
Caco-2	-	0.7457	74.57%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6531	65.31%
P-glycoprotein inhibitior	-	0.7383	73.83%
P-glycoprotein substrate	-	0.5706	57.06%
CYP3A4 substrate	+	0.6682	66.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7641	76.41%
CYP3A4 inhibition	-	0.9501	95.01%
CYP2C9 inhibition	-	0.8862	88.62%
CYP2C19 inhibition	-	0.8918	89.18%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	-	0.7727	77.27%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4244	42.44%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9277	92.77%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5546	55.46%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.7592	75.92%
Acute Oral Toxicity (c)	III	0.5567	55.67%
Estrogen receptor binding	+	0.7364	73.64%
Androgen receptor binding	+	0.7007	70.07%
Thyroid receptor binding	+	0.5235	52.35%
Glucocorticoid receptor binding	+	0.7470	74.70%
Aromatase binding	+	0.7152	71.52%
PPAR gamma	+	0.5681	56.81%
Honey bee toxicity	-	0.7670	76.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5150	51.50%
Fish aquatic toxicity	+	0.9684	96.84%

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	97.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.63%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	93.37%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.14%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.29%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.72%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.31%	95.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.79%	92.94%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.56%	96.39%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%

Plants that contains it

• Aconitum coreanum

Cross-Links

• PubChem: 25097891
• LOTUS: LTS0020104
• wikiData: Q105003718