Nodulisporiviridin D

Details

• Internal ID: 372b551e-770b-44d1-90f9-b9a8559d0b1b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6R)-7-[(1S)-1,3-dihydroxypropyl]-6-hydroxy-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)C(CCO)O)O
• SMILES (Isomeric): C[C@]1(C2=C(C3=C(C=C2)C(=O)CC3)C(=O)C4=C1C(=CO4)[C@H](CCO)O)O
• InChI: InChI=1S/C19H18O6/c1-19(24)12-4-2-9-10(3-5-13(9)21)15(12)17(23)18-16(19)11(8-25-18)14(22)6-7-20/h2,4,8,14,20,22,24H,3,5-7H2,1H3/t14-,19+/m0/s1
• InChI Key: IXWGQFUDXHHAIA-IFXJQAMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• Nodulisporiviridin D
• BDBM50091059

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9636	96.36%
Caco-2	-	0.5816	58.16%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7203	72.03%
OATP2B1 inhibitior	-	0.5658	56.58%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6250	62.50%
P-glycoprotein inhibitior	-	0.8562	85.62%
P-glycoprotein substrate	-	0.6052	60.52%
CYP3A4 substrate	+	0.6539	65.39%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	-	0.8162	81.62%
CYP3A4 inhibition	-	0.8717	87.17%
CYP2C9 inhibition	-	0.6851	68.51%
CYP2C19 inhibition	-	0.7996	79.96%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.7255	72.55%
CYP2C8 inhibition	-	0.6849	68.49%
CYP inhibitory promiscuity	-	0.7971	79.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6095	60.95%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9206	92.06%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7104	71.04%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	+	0.5075	50.75%
skin sensitisation	-	0.8523	85.23%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	+	0.7106	71.06%
Androgen receptor binding	+	0.6186	61.86%
Thyroid receptor binding	-	0.5891	58.91%
Glucocorticoid receptor binding	+	0.8409	84.09%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.8884	88.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.40%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	92.48%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.26%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.94%	96.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.41%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.79%	100.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	85.15%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.42%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.33%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122179367
• LOTUS: LTS0219927
• wikiData: Q77501355