Nodulisporiviridin F

Details

• Internal ID: c6e889a0-ccd0-4fb6-a81a-f1a327f44641
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (1R,3S,5S,9R,16S)-3,16-dihydroxy-1,5-dimethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-6,11-dione
• InChI: InChI=1S/C20H22O5/c1-19-6-5-11(21)9-8-25-18(15(9)19)17(24)14-10-3-4-13(23)20(10,2)7-12(22)16(14)19/h8,10-12,21-22H,3-7H2,1-2H3/t10-,11-,12-,19-,20-/m0/s1
• InChI Key: BYTOIFLZRLAIHA-FNWFHDBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL3582131

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6505	65.05%
Blood Brain Barrier	+	0.7605	76.05%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5296	52.96%
BSEP inhibitior	-	0.5313	53.13%
P-glycoprotein inhibitior	-	0.8401	84.01%
P-glycoprotein substrate	-	0.7960	79.60%
CYP3A4 substrate	+	0.6256	62.56%
CYP2C9 substrate	-	0.7587	75.87%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.6380	63.80%
CYP2C9 inhibition	-	0.7577	75.77%
CYP2C19 inhibition	-	0.8028	80.28%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	+	0.7016	70.16%
CYP2C8 inhibition	-	0.6594	65.94%
CYP inhibitory promiscuity	-	0.8319	83.19%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4409	44.09%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.9434	94.34%
Skin irritation	+	0.5139	51.39%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7205	72.05%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8375	83.75%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5447	54.47%
Acute Oral Toxicity (c)	IV	0.3474	34.74%
Estrogen receptor binding	+	0.8012	80.12%
Androgen receptor binding	+	0.6777	67.77%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.9070	90.70%
Aromatase binding	+	0.6723	67.23%
PPAR gamma	+	0.5293	52.93%
Honey bee toxicity	-	0.7607	76.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	94.63%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.88%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.18%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.50%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	84.06%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.97%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.87%	96.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.64%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.64%	93.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.05%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122179369
• LOTUS: LTS0033590
• wikiData: Q77370030