4-Hydroxy-2,6,7-trimethyl-13-oxatetracyclo[4.3.3.12,5.01,5]tridecane-8,11-dione

Details

• Internal ID: 35ec00c9-9537-45b8-9e1f-a513aa4e490e
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 4-hydroxy-2,6,7-trimethyl-13-oxatetracyclo[4.3.3.12,5.01,5]tridecane-8,11-dione
• SMILES (Canonical): CC1C(=O)CC23CC(=O)CC1(C24C(CC3(O4)C)O)C
• SMILES (Isomeric): CC1C(=O)CC23CC(=O)CC1(C24C(CC3(O4)C)O)C
• InChI: InChI=1S/C15H20O4/c1-8-10(17)6-14-5-9(16)4-12(8,2)15(14)11(18)7-13(14,3)19-15/h8,11,18H,4-7H2,1-3H3
• InChI Key: WMPZKLHNYLGEFT-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: -0.30
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.7651	76.51%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5687	56.87%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9226	92.26%
P-glycoprotein inhibitior	-	0.9237	92.37%
P-glycoprotein substrate	-	0.8534	85.34%
CYP3A4 substrate	+	0.5872	58.72%
CYP2C9 substrate	+	0.5444	54.44%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.7621	76.21%
CYP2C9 inhibition	-	0.8805	88.05%
CYP2C19 inhibition	-	0.8381	83.81%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	-	0.8948	89.48%
CYP inhibitory promiscuity	-	0.9724	97.24%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4569	45.69%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.6468	64.68%
Skin irritation	-	0.5123	51.23%
Skin corrosion	-	0.8629	86.29%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7105	71.05%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8365	83.65%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6761	67.61%
Acute Oral Toxicity (c)	III	0.4083	40.83%
Estrogen receptor binding	-	0.5227	52.27%
Androgen receptor binding	+	0.6805	68.05%
Thyroid receptor binding	-	0.6605	66.05%
Glucocorticoid receptor binding	-	0.5846	58.46%
Aromatase binding	+	0.5350	53.50%
PPAR gamma	-	0.7667	76.67%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9561	95.61%

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	94.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.51%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.13%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.62%	97.14%

Plants that contains it

• Illicium dunnianum

Cross-Links

• PubChem: 163040947
• LOTUS: LTS0223388
• wikiData: Q105308766