Neoilludin B

Details

• Internal ID: 986e67f1-778e-44b3-84c6-c9b2bd664636
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,2S,3R,5S,7S)-1,3,5,7-tetrahydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
• SMILES (Canonical): CC1(C(C2=C(C1O)C(C3(CC3)C(C2=O)(C)O)(C)O)O)CO
• SMILES (Isomeric): C[C@]1([C@H](C2=C([C@H]1O)[C@](C3(CC3)[C@](C2=O)(C)O)(C)O)O)CO
• InChI: InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14+/m0/s1
• InChI Key: ICXBWQYPMZJOAM-QIWZIZFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₆
• Molecular Weight: 298.33 g/mol
• Exact Mass: 298.14163842 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	+	0.4892	48.92%
Blood Brain Barrier	+	0.6785	67.85%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6585	65.85%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9306	93.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8738	87.38%
P-glycoprotein inhibitior	-	0.8961	89.61%
P-glycoprotein substrate	-	0.8947	89.47%
CYP3A4 substrate	+	0.5230	52.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.8682	86.82%
CYP2C9 inhibition	-	0.7246	72.46%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.6703	67.03%
CYP2C8 inhibition	-	0.9579	95.79%
CYP inhibitory promiscuity	-	0.6560	65.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6766	67.66%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8700	87.00%
Skin irritation	-	0.5993	59.93%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7204	72.04%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5730	57.30%
skin sensitisation	-	0.7990	79.90%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6856	68.56%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	+	0.6846	68.46%
Androgen receptor binding	+	0.5705	57.05%
Thyroid receptor binding	+	0.6986	69.86%
Glucocorticoid receptor binding	+	0.6868	68.68%
Aromatase binding	+	0.5212	52.12%
PPAR gamma	-	0.6392	63.92%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9257	92.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.60%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.02%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	88.94%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.36%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.23%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9994839
• LOTUS: LTS0218589
• wikiData: Q77278746