Drummondone A

Details

• Internal ID: dfd064b0-eab0-4516-809e-b0e099b3a100
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1-[(3R,6R,7S)-1,7-dihydroxy-3,6-dimethyl-4-oxatricyclo[4.3.1.03,7]decan-9-yl]ethanone
• InChI: InChI=1S/C13H20O4/c1-8(14)9-4-13(16)10(2)5-12(9,15)6-11(13,3)17-7-10/h9,15-16H,4-7H2,1-3H3/t9?,10-,11-,12?,13+/m1/s1
• InChI Key: LDUXISPHWOIQAZ-HDPSNQDDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Drummondone B
• NSC610925
• NSC610926
• NSC-610925
• NSC-610926

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.5824	58.24%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6336	63.36%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8034	80.34%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	+	0.5294	52.94%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	-	0.8122	81.22%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.8437	84.37%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.7306	73.06%
CYP2C8 inhibition	-	0.9644	96.44%
CYP inhibitory promiscuity	-	0.9478	94.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5735	57.35%
Eye corrosion	-	0.9914	99.14%
Eye irritation	+	0.6329	63.29%
Skin irritation	-	0.6224	62.24%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7262	72.62%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5856	58.56%
skin sensitisation	-	0.8793	87.93%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.4158	41.58%
Estrogen receptor binding	+	0.6455	64.55%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	-	0.6953	69.53%
Glucocorticoid receptor binding	-	0.6223	62.23%
Aromatase binding	+	0.5746	57.46%
PPAR gamma	-	0.6708	67.08%
Honey bee toxicity	-	0.8179	81.79%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9466	94.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.34%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.19%	89.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.97%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.39%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.32%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.78%	95.71%

Plants that contains it

• Sesbania drummondii

Cross-Links

• PubChem: 355979
• LOTUS: LTS0115612
• wikiData: Q105150384