Sclerotionigrin B

Details

• Internal ID: c933e890-1eea-4cb7-a84a-700647e73e6b
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: (1R,10S,14R,15S,18S,19R)-19-benzyl-15-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,16-triene-3,21-dione
• InChI: InChI=1S/C29H37NO4/c1-19-12-7-4-5-10-17-25(31)34-29-23(16-11-13-19)27(32)21(3)20(2)26(29)24(30-28(29)33)18-22-14-8-6-9-15-22/h6,8-11,14-17,19,23-24,26-27,32H,4-5,7,12-13,18H2,1-3H3,(H,30,33)/t19-,23+,24+,26-,27+,29-/m0/s1
• InChI Key: RLXFXMMCTJEPEZ-CUQWSXDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₇NO₄
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.27225866 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	-	0.6830	68.30%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.5423	54.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8555	85.55%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6322	63.22%
BSEP inhibitior	+	0.9153	91.53%
P-glycoprotein inhibitior	+	0.6091	60.91%
P-glycoprotein substrate	+	0.5940	59.40%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.6777	67.77%
CYP2C9 inhibition	-	0.8246	82.46%
CYP2C19 inhibition	-	0.8216	82.16%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	-	0.8015	80.15%
CYP2C8 inhibition	+	0.6345	63.45%
CYP inhibitory promiscuity	-	0.6361	63.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4654	46.54%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9828	98.28%
Skin irritation	-	0.6991	69.91%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7115	71.15%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5568	55.68%
skin sensitisation	-	0.8125	81.25%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7671	76.71%
Acute Oral Toxicity (c)	III	0.4736	47.36%
Estrogen receptor binding	+	0.5729	57.29%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	+	0.6342	63.42%
PPAR gamma	+	0.6987	69.87%
Honey bee toxicity	-	0.8445	84.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9801	98.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.58%	97.64%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.82%	90.24%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.62%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.88%	96.25%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.36%	94.45%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	84.11%	95.48%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.41%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588452
• LOTUS: LTS0199729
• wikiData: Q105240579