(3,6,19-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl) acetate

Details

• Internal ID: 8d8215a3-3f57-4b2a-aecb-d2dd144eccc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids
• IUPAC Name: (3,6,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl) acetate
• InChI: InChI=1S/C22H29NO5/c1-8-4-21-7-11-16-20(3)5-10(25)6-22(16)17(21)14(26)12(8)15(28-9(2)24)13(21)18(22)23(11)19(20)27/h10-19,25-27H,1,4-7H2,2-3H3
• InChI Key: JFDDBMVESRQDLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₉NO₅
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.20457303 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	-	0.6832	68.32%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4425	44.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8565	85.65%
P-glycoprotein inhibitior	-	0.8028	80.28%
P-glycoprotein substrate	-	0.5458	54.58%
CYP3A4 substrate	+	0.6810	68.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8468	84.68%
CYP3A4 inhibition	-	0.8885	88.85%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.7820	78.20%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.8546	85.46%
CYP2C8 inhibition	-	0.6775	67.75%
CYP inhibitory promiscuity	-	0.7446	74.46%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4487	44.87%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9290	92.90%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6173	61.73%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.8773	87.73%
Acute Oral Toxicity (c)	III	0.4119	41.19%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	+	0.6480	64.80%
Thyroid receptor binding	+	0.6220	62.20%
Glucocorticoid receptor binding	+	0.7011	70.11%
Aromatase binding	+	0.5908	59.08%
PPAR gamma	+	0.5835	58.35%
Honey bee toxicity	-	0.7694	76.94%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5232	52.32%
Fish aquatic toxicity	+	0.9118	91.18%

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	97.80%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.15%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.88%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.42%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	82.20%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104543
• LOTUS: LTS0254756
• wikiData: Q105126615