Nodulisporiviridin C

Details

• Internal ID: fdfc9b0b-0993-4c0f-8caf-285a2e0a2d0a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6S)-6-hydroxy-7-(2-hydroxyethyl)-6-methyl-1,2-dihydroindeno[5,4-f][1]benzofuran-3,10-dione
• SMILES (Canonical): CC1(C2=C(C3=C(C=C2)C(=O)CC3)C(=O)C4=C1C(=CO4)CCO)O
• SMILES (Isomeric): C[C@@]1(C2=C(C3=C(C=C2)C(=O)CC3)C(=O)C4=C1C(=CO4)CCO)O
• InChI: InChI=1S/C18H16O5/c1-18(22)12-4-2-10-11(3-5-13(10)20)14(12)16(21)17-15(18)9(6-7-19)8-23-17/h2,4,8,19,22H,3,5-7H2,1H3/t18-/m0/s1
• InChI Key: XQHKJDRMFLGXOP-SFHVURJKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Nodulisporiviridin C
• BDBM50091058

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.6512	65.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7442	74.42%
OATP2B1 inhibitior	-	0.5675	56.75%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5357	53.57%
P-glycoprotein inhibitior	-	0.8802	88.02%
P-glycoprotein substrate	-	0.6681	66.81%
CYP3A4 substrate	+	0.6294	62.94%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.7819	78.19%
CYP2C9 inhibition	-	0.5733	57.33%
CYP2C19 inhibition	-	0.7500	75.00%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.7135	71.35%
CYP2C8 inhibition	-	0.5908	59.08%
CYP inhibitory promiscuity	-	0.7516	75.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4900	49.00%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.7253	72.53%
Skin irritation	-	0.7533	75.33%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	+	0.5846	58.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6661	66.61%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.6052	60.52%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	-	0.7324	73.24%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	+	0.5614	56.14%
PPAR gamma	+	0.8338	83.38%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4359	43.59%

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	97.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.92%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.47%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.10%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.03%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	85.88%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.52%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.62%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.24%	96.38%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.48%	96.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.73%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122179366
• LOTUS: LTS0151366
• wikiData: Q77490155