10-(Hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione

Details

• Internal ID: 540d1c14-99cf-47a0-af14-e8b827af7a9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: 10-(hydroxymethyl)-3,6-dimethyl-3,3a,5,8,9,11a-hexahydrocyclodeca[b]furan-2,4-dione
• InChI: InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,10,13-14,16H,3,5-6,8H2,1-2H3
• InChI Key: SSTIYLZXJJFLBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.7971	79.71%
Blood Brain Barrier	+	0.6284	62.84%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7845	78.45%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9543	95.43%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.5739	57.39%
BSEP inhibitior	-	0.8801	88.01%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.8400	84.00%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.6556	65.56%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.9065	90.65%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.5229	52.29%
CYP2C8 inhibition	-	0.9148	91.48%
CYP inhibitory promiscuity	-	0.9307	93.07%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6750	67.50%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.5781	57.81%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.8484	84.84%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8918	89.18%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5544	55.44%
Acute Oral Toxicity (c)	III	0.4397	43.97%
Estrogen receptor binding	-	0.7009	70.09%
Androgen receptor binding	-	0.6972	69.72%
Thyroid receptor binding	-	0.7441	74.41%
Glucocorticoid receptor binding	+	0.5517	55.17%
Aromatase binding	-	0.8565	85.65%
PPAR gamma	-	0.8210	82.10%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9732	97.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.25%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.41%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.44%	100.00%

Plants that contains it

• Centaurea aspera

Cross-Links

• PubChem: 162956579
• LOTUS: LTS0108448
• wikiData: Q105259898