Armatin B

Details

• Internal ID: 133fb8ce-151e-4f4e-836f-456242a0b574
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,3aR,7S,9S,9aS,9bR)-7-hydroxy-1,9,9a-trimethyl-1,3a,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
• InChI: InChI=1S/C15H22O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-13,16H,4-6H2,1-3H3/t8-,9-,11-,12+,13-,15+/m0/s1
• InChI Key: MDIDXXJDMAGSFD-CUDWNRDVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL456745

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7628	76.28%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6560	65.60%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9806	98.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.9039	90.39%
P-glycoprotein inhibitior	-	0.8743	87.43%
P-glycoprotein substrate	-	0.8141	81.41%
CYP3A4 substrate	+	0.6108	61.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.7002	70.02%
CYP2C9 inhibition	-	0.9122	91.22%
CYP2C19 inhibition	-	0.8392	83.92%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8347	83.47%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4535	45.35%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9673	96.73%
Skin irritation	+	0.6961	69.61%
Skin corrosion	-	0.8842	88.42%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6835	68.35%
skin sensitisation	-	0.6717	67.17%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.6509	65.09%
Acute Oral Toxicity (c)	III	0.6643	66.43%
Estrogen receptor binding	+	0.5852	58.52%
Androgen receptor binding	+	0.5833	58.33%
Thyroid receptor binding	-	0.7072	70.72%
Glucocorticoid receptor binding	-	0.5854	58.54%
Aromatase binding	-	0.6654	66.54%
PPAR gamma	-	0.6521	65.21%
Honey bee toxicity	-	0.7862	78.62%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9704	97.04%

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	94.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.91%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.50%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.78%	96.43%
CHEMBL4072	P07858	Cathepsin B	82.18%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.99%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.77%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.41%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11425231
• LOTUS: LTS0013112
• wikiData: Q105161755