1,12-Dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one

Details

• Internal ID: 669a4b69-7992-4dc6-8a51-297d6b01a4c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 1,12-dihydroxy-5,9,12-trimethyl-11-(2-methylprop-1-enyl)-2-oxatricyclo[6.4.1.04,13]tridec-4(13)-en-3-one
• InChI: InChI=1S/C19H28O4/c1-10(2)8-13-9-12(4)14-7-6-11(3)15-16(14)19(22,18(13,5)21)23-17(15)20/h8,11-14,21-22H,6-7,9H2,1-5H3
• InChI Key: MPBLUBDRLXELAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9778	97.78%
Caco-2	+	0.6939	69.39%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7491	74.91%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8823	88.23%
OATP1B3 inhibitior	+	0.9021	90.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	-	0.7347	73.47%
P-glycoprotein inhibitior	-	0.8389	83.89%
P-glycoprotein substrate	-	0.7329	73.29%
CYP3A4 substrate	+	0.6162	61.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.7211	72.11%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5623	56.23%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	+	0.7037	70.37%
CYP2C8 inhibition	-	0.7003	70.03%
CYP inhibitory promiscuity	-	0.8724	87.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5388	53.88%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9094	90.94%
Skin irritation	+	0.5231	52.31%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5449	54.49%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5167	51.67%
skin sensitisation	-	0.7246	72.46%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7788	77.88%
Acute Oral Toxicity (c)	III	0.3884	38.84%
Estrogen receptor binding	+	0.6995	69.95%
Androgen receptor binding	+	0.6467	64.67%
Thyroid receptor binding	+	0.6690	66.90%
Glucocorticoid receptor binding	+	0.7339	73.39%
Aromatase binding	+	0.5178	51.78%
PPAR gamma	+	0.5334	53.34%
Honey bee toxicity	-	0.7162	71.62%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	96.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.92%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.91%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.32%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	84.44%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.74%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.83%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.89%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.74%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73194158
• LOTUS: LTS0010866
• wikiData: Q105169308