Montanone

Details

• Internal ID: cde1a29f-f192-462b-9b4a-25f07ba9ade6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3aR,4S,6S,6aS,9aR,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
• InChI: InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,8,12-16H,3,6H2,1-2,4H3/t8-,12-,13+,14-,15+,16+/m0/s1
• InChI Key: VETNMUXXCNEZFK-OYBMWFINSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL29404471
• DTXSID901345793
• 90746-97-7
• 1,10-DIHYDRO-11,13-DEHYDROMATRICARIN
• Q63395390

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6965	69.65%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4721	47.21%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.8973	89.73%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.7098	70.98%
P-glycoprotein substrate	-	0.7792	77.92%
CYP3A4 substrate	+	0.6134	61.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.6616	66.16%
CYP2C9 inhibition	-	0.8752	87.52%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.5849	58.49%
CYP2C8 inhibition	-	0.7917	79.17%
CYP inhibitory promiscuity	-	0.8134	81.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5119	51.19%
Eye corrosion	-	0.9258	92.58%
Eye irritation	-	0.5304	53.04%
Skin irritation	-	0.6707	67.07%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3749	37.49%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.8065	80.65%
skin sensitisation	-	0.6197	61.97%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5097	50.97%
Acute Oral Toxicity (c)	II	0.4189	41.89%
Estrogen receptor binding	+	0.6352	63.52%
Androgen receptor binding	+	0.6476	64.76%
Thyroid receptor binding	-	0.5141	51.41%
Glucocorticoid receptor binding	-	0.5694	56.94%
Aromatase binding	-	0.6607	66.07%
PPAR gamma	-	0.5978	59.78%
Honey bee toxicity	-	0.7666	76.66%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	92.36%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.00%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.37%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.27%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.84%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.08%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.60%	96.09%

Plants that contains it

• Artemisia montana

Cross-Links

• PubChem: 101618145
• LOTUS: LTS0075961
• wikiData: Q63395390