Hodgsonox

Details

• Internal ID: 61133d1a-bc6f-4d4c-8a82-17a3c273c770
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,3R,4R,6S,7R,9S)-9-ethenyl-7-methyl-10-methylidene-4-propan-2-yl-2,8-dioxatricyclo[4.4.0.01,3]decane
• InChI: InChI=1S/C15H22O2/c1-6-13-9(4)15-12(10(5)16-13)7-11(8(2)3)14(15)17-15/h6,8,10-14H,1,4,7H2,2-3,5H3/t10-,11-,12+,13+,14-,15+/m1/s1
• InChI Key: ZEPRHZPADLESTJ-YRKSKIDTSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (1R,3R,4R,6S,7R,9S)-9-ethenyl-7-methyl-10-methylidene-4-propan-2-yl-2,8-dioxatricyclo[4.4.0.01,3]decane

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.5848	58.48%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4738	47.38%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9690	96.90%
P-glycoprotein inhibitior	-	0.8921	89.21%
P-glycoprotein substrate	-	0.7632	76.32%
CYP3A4 substrate	+	0.5305	53.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7123	71.23%
CYP3A4 inhibition	-	0.7231	72.31%
CYP2C9 inhibition	-	0.6969	69.69%
CYP2C19 inhibition	+	0.6018	60.18%
CYP2D6 inhibition	-	0.9067	90.67%
CYP1A2 inhibition	+	0.5538	55.38%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	+	0.6988	69.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9630	96.30%
Eye irritation	-	0.7175	71.75%
Skin irritation	-	0.5527	55.27%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.5828	58.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5900	59.00%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6703	67.03%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4874	48.74%
Acute Oral Toxicity (c)	III	0.5344	53.44%
Estrogen receptor binding	-	0.5132	51.32%
Androgen receptor binding	-	0.5328	53.28%
Thyroid receptor binding	+	0.5756	57.56%
Glucocorticoid receptor binding	-	0.5368	53.68%
Aromatase binding	-	0.6144	61.44%
PPAR gamma	-	0.6274	62.74%
Honey bee toxicity	-	0.6589	65.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9240	92.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.28%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.15%	96.09%
CHEMBL3837	P07711	Cathepsin L	85.66%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.10%	90.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.49%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.22%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.28%	97.25%

Plants that contains it

• Lepidogyna hodgsoniae

Cross-Links

• PubChem: 10561688
• LOTUS: LTS0262414
• wikiData: Q105373503