Nebularilactone B

Details

• Internal ID: f6e6c3ff-cf33-4262-959c-d537b1d6b6e6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (5aS,9S,9aS,9bR)-9-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
• InChI: InChI=1S/C15H22O3/c1-14(2)7-6-12(16)15(3)10-8-18-13(17)9(10)4-5-11(14)15/h4,10-12,16H,5-8H2,1-3H3/t10-,11-,12-,15+/m0/s1
• InChI Key: CARRQZUFRIOSMY-JUFZMCDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.9025	90.25%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8617	86.17%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9759	97.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.8921	89.21%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.8709	87.09%
CYP3A4 substrate	+	0.5966	59.66%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.7172	71.72%
CYP2C9 inhibition	-	0.7998	79.98%
CYP2C19 inhibition	-	0.7924	79.24%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.8274	82.74%
CYP2C8 inhibition	-	0.8738	87.38%
CYP inhibitory promiscuity	-	0.8745	87.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5361	53.61%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.7972	79.72%
Skin irritation	+	0.5137	51.37%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5336	53.36%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5113	51.13%
skin sensitisation	-	0.7585	75.85%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4922	49.22%
Acute Oral Toxicity (c)	III	0.6181	61.81%
Estrogen receptor binding	+	0.5902	59.02%
Androgen receptor binding	+	0.5660	56.60%
Thyroid receptor binding	+	0.5131	51.31%
Glucocorticoid receptor binding	+	0.5453	54.53%
Aromatase binding	-	0.6880	68.80%
PPAR gamma	+	0.5296	52.96%
Honey bee toxicity	-	0.8983	89.83%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9914	99.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.48%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.88%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.27%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.87%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11694487
• LOTUS: LTS0199538
• wikiData: Q104951836