Nemanolone D

Details

• Internal ID: 993a95b2-459c-436b-8c0d-34e358ea12d9
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: 5,6-dihydroxy-4-(hydroxymethyl)-2-methylcyclohepta[b]furan-7-one
• InChI: InChI=1S/C11H10O5/c1-5-2-6-7(4-12)10(14)11(15)8(13)3-9(6)16-5/h2-3,12H,4H2,1H3,(H2,13,14,15)
• InChI Key: JYECSTONKXULDC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8800	88.00%
Caco-2	-	0.6667	66.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5269	52.69%
OATP2B1 inhibitior	-	0.7182	71.82%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8748	87.48%
P-glycoprotein inhibitior	-	0.9397	93.97%
P-glycoprotein substrate	-	0.9049	90.49%
CYP3A4 substrate	-	0.5616	56.16%
CYP2C9 substrate	-	0.6339	63.39%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8944	89.44%
CYP2C9 inhibition	-	0.8498	84.98%
CYP2C19 inhibition	-	0.8302	83.02%
CYP2D6 inhibition	-	0.9380	93.80%
CYP1A2 inhibition	+	0.5154	51.54%
CYP2C8 inhibition	-	0.8900	89.00%
CYP inhibitory promiscuity	-	0.7343	73.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6304	63.04%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.7939	79.39%
Skin irritation	-	0.6949	69.49%
Skin corrosion	-	0.8813	88.13%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6125	61.25%
Micronuclear	+	0.5581	55.81%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7584	75.84%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8530	85.30%
Acute Oral Toxicity (c)	III	0.4572	45.72%
Estrogen receptor binding	+	0.6459	64.59%
Androgen receptor binding	+	0.6551	65.51%
Thyroid receptor binding	-	0.7570	75.70%
Glucocorticoid receptor binding	+	0.7914	79.14%
Aromatase binding	-	0.5994	59.94%
PPAR gamma	-	0.5619	56.19%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.7948	79.48%

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	97.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.22%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.85%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.72%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.34%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.55%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.11%	93.99%
CHEMBL4530	P00488	Coagulation factor XIII	80.19%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132822159
• LOTUS: LTS0036702
• wikiData: Q104169997