Mer-NF-5003-B

Details

• Internal ID: b5ca3550-52ca-46b3-b461-9b473354db5d
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-carbaldehyde
• SMILES (Canonical): CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)O)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)C=O)CO)O)(C[C@H]([C@H](C2(C)C)O)O)C
• InChI: InChI=1S/C23H32O6/c1-12-5-6-18-21(2,3)20(28)17(27)9-22(18,4)23(12)8-14-16(26)7-13(10-24)15(11-25)19(14)29-23/h7,11-12,17-18,20,24,26-28H,5-6,8-10H2,1-4H3/t12-,17-,18+,20-,22+,23-/m1/s1
• InChI Key: NZIVCAVTGFEAJT-UIWGWDGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.21988874 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.5135	51.35%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8288	82.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8415	84.15%
OATP1B3 inhibitior	+	0.9125	91.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8292	82.92%
BSEP inhibitior	-	0.5501	55.01%
P-glycoprotein inhibitior	-	0.6177	61.77%
P-glycoprotein substrate	-	0.6073	60.73%
CYP3A4 substrate	+	0.6507	65.07%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7765	77.65%
CYP3A4 inhibition	-	0.5482	54.82%
CYP2C9 inhibition	-	0.7721	77.21%
CYP2C19 inhibition	-	0.7977	79.77%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	+	0.5557	55.57%
CYP2C8 inhibition	+	0.5078	50.78%
CYP inhibitory promiscuity	-	0.8918	89.18%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6077	60.77%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.6710	67.10%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	+	0.5730	57.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3620	36.20%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6194	61.94%
skin sensitisation	-	0.8765	87.65%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.5645	56.45%
Estrogen receptor binding	+	0.7897	78.97%
Androgen receptor binding	+	0.7110	71.10%
Thyroid receptor binding	+	0.5957	59.57%
Glucocorticoid receptor binding	+	0.8205	82.05%
Aromatase binding	+	0.7841	78.41%
PPAR gamma	+	0.7260	72.60%
Honey bee toxicity	-	0.7895	78.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9805	98.05%

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	98.94%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.67%	98.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.14%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.59%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.15%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.94%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.37%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51418964
• LOTUS: LTS0185893
• wikiData: Q77493109