Nodulisporiviridin B

Details

• Internal ID: 51b23742-4e87-4cf5-822b-6d590b143d1c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6S)-6-hydroxy-7-(3-hydroxypropyl)-6-methyl-1,2-dihydroindeno[5,4-f][1]benzofuran-3,10-dione
• InChI: InChI=1S/C19H18O5/c1-19(23)13-6-4-11-12(5-7-14(11)21)15(13)17(22)18-16(19)10(9-24-18)3-2-8-20/h4,6,9,20,23H,2-3,5,7-8H2,1H3/t19-/m0/s1
• InChI Key: HNKCLBPQEJAISV-IBGZPJMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• Nodulisporiviridin B
• BDBM50091057

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9653	96.53%
Caco-2	+	0.6084	60.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7696	76.96%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6049	60.49%
P-glycoprotein inhibitior	-	0.8362	83.62%
P-glycoprotein substrate	-	0.6037	60.37%
CYP3A4 substrate	+	0.6460	64.60%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.8026	80.26%
CYP2C9 inhibition	-	0.6344	63.44%
CYP2C19 inhibition	-	0.7561	75.61%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.7093	70.93%
CYP2C8 inhibition	+	0.4789	47.89%
CYP inhibitory promiscuity	-	0.8202	82.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5135	51.35%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8300	83.00%
Skin irritation	-	0.7685	76.85%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6835	68.35%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5950	59.50%
skin sensitisation	-	0.8721	87.21%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4893	48.93%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.5517	55.17%
Androgen receptor binding	+	0.6055	60.55%
Thyroid receptor binding	-	0.6628	66.28%
Glucocorticoid receptor binding	+	0.7837	78.37%
Aromatase binding	+	0.5573	55.73%
PPAR gamma	+	0.8300	83.00%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.3981	39.81%

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	98.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.52%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.65%	96.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.46%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.25%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.88%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.15%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.72%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	82.50%	93.31%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.35%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122179365
• LOTUS: LTS0264723
• wikiData: Q75059027