14-Dehydroagrostistachin

Details

• Internal ID: 754a8cde-72b9-409a-92b5-45fab9a6e7f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1S,2E,5S,6E,10Z,14R)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
• InChI: InChI=1S/C20H28O3/c1-12-6-7-16-17(20(16,4)5)11-14(3)19(23)18(22)10-13(2)9-15(21)8-12/h8,10-11,16-18,22H,6-7,9H2,1-5H3/b12-8-,13-10+,14-11+/t16-,17+,18+/m1/s1
• InChI Key: JIIKYOGYPVGXIF-KGGAYIFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL486210

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.5983	59.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7477	74.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5291	52.91%
P-glycoprotein inhibitior	-	0.6328	63.28%
P-glycoprotein substrate	-	0.8733	87.33%
CYP3A4 substrate	+	0.6243	62.43%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.7494	74.94%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.8082	80.82%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.6444	64.44%
CYP2C8 inhibition	-	0.8465	84.65%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9537	95.37%
Skin irritation	+	0.6303	63.03%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6768	67.68%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.6597	65.97%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6800	68.00%
Acute Oral Toxicity (c)	III	0.7017	70.17%
Estrogen receptor binding	+	0.6427	64.27%
Androgen receptor binding	+	0.5773	57.73%
Thyroid receptor binding	+	0.5931	59.31%
Glucocorticoid receptor binding	+	0.7113	71.13%
Aromatase binding	+	0.5828	58.28%
PPAR gamma	-	0.4949	49.49%
Honey bee toxicity	-	0.8660	86.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	95.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.96%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.72%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	84.80%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.03%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.65%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.12%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.30%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.04%	90.71%

Plants that contains it

• Agrostistachys hookeri

Cross-Links

• PubChem: 44559806
• LOTUS: LTS0168470
• wikiData: Q105237460