5,5,9-Trimethyl-2-methylidene-12-oxatricyclo[7.3.0.03,6]dodecane-1,7,8-triol

Details

• Internal ID: 09e73d75-2665-41c7-8aca-470d4bd73d12
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 5,5,9-trimethyl-2-methylidene-12-oxatricyclo[7.3.0.03,6]dodecane-1,7,8-triol
• SMILES (Canonical): CC1(CC2C1C(C(C3(CCOC3(C2=C)O)C)O)O)C
• SMILES (Isomeric): CC1(CC2C1C(C(C3(CCOC3(C2=C)O)C)O)O)C
• InChI: InChI=1S/C15H24O4/c1-8-9-7-13(2,3)10(9)11(16)12(17)14(4)5-6-19-15(8,14)18/h9-12,16-18H,1,5-7H2,2-4H3
• InChI Key: QTERRUCSFKBRCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8837	88.37%
Caco-2	+	0.5252	52.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5428	54.28%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8168	81.68%
P-glycoprotein inhibitior	-	0.9076	90.76%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	+	0.5878	58.78%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7938	79.38%
CYP3A4 inhibition	-	0.8504	85.04%
CYP2C9 inhibition	-	0.6719	67.19%
CYP2C19 inhibition	-	0.7290	72.90%
CYP2D6 inhibition	-	0.9082	90.82%
CYP1A2 inhibition	-	0.5863	58.63%
CYP2C8 inhibition	-	0.8073	80.73%
CYP inhibitory promiscuity	-	0.8892	88.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5358	53.58%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.8868	88.68%
Skin irritation	-	0.6169	61.69%
Skin corrosion	-	0.8951	89.51%
Ames mutagenesis	-	0.6207	62.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.6552	65.52%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5671	56.71%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5725	57.25%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7705	77.05%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	-	0.5063	50.63%
Androgen receptor binding	+	0.6199	61.99%
Thyroid receptor binding	-	0.5635	56.35%
Glucocorticoid receptor binding	+	0.5395	53.95%
Aromatase binding	-	0.5812	58.12%
PPAR gamma	-	0.6973	69.73%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5237	52.37%
Fish aquatic toxicity	+	0.9275	92.75%

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	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.61%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.23%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.80%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.22%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.56%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.47%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.57%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583936
• LOTUS: LTS0185101
• wikiData: Q75069452