Nigerasterol B

Details

• Internal ID: 1a9b5ba5-f07c-4a19-b5a9-028bf5f2059c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
• IUPAC Name: (1S,6R,8R,9R,12R,13S,16S)-8-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadeca-2,4-diene-6,16-diol
• InChI: InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-15-23(30)24-21-10-12-27-16-20(29)9-11-26(27,6)28(21,32-31-27)14-13-25(22,24)5/h7-8,10,12,17-20,22-23,29-30H,9,11,13-16H2,1-6H3/b8-7+/t18?,19-,20+,22-,23-,25-,26+,27-,28-/m1/s1
• InChI Key: CUXYDAJPLBLWQO-RKTWKBMCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.5389	53.89%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5935	59.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8255	82.55%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5571	55.71%
BSEP inhibitior	+	0.8223	82.23%
P-glycoprotein inhibitior	-	0.4421	44.21%
P-glycoprotein substrate	+	0.5191	51.91%
CYP3A4 substrate	+	0.6710	67.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7475	74.75%
CYP3A4 inhibition	-	0.7790	77.90%
CYP2C9 inhibition	-	0.8077	80.77%
CYP2C19 inhibition	-	0.8343	83.43%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.6570	65.70%
CYP2C8 inhibition	+	0.4902	49.02%
CYP inhibitory promiscuity	-	0.7879	78.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4356	43.56%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9622	96.22%
Skin irritation	-	0.5598	55.98%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7142	71.42%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7639	76.39%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	III	0.3357	33.57%
Estrogen receptor binding	+	0.8709	87.09%
Androgen receptor binding	+	0.7260	72.60%
Thyroid receptor binding	+	0.7084	70.84%
Glucocorticoid receptor binding	+	0.7635	76.35%
Aromatase binding	+	0.5989	59.89%
PPAR gamma	+	0.5543	55.43%
Honey bee toxicity	-	0.7756	77.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9863	98.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	94.66%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.52%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.50%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.19%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.16%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.50%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71764652
• LOTUS: LTS0250014
• wikiData: Q77495606