Subvellerolactone B

Details

• Internal ID: 5701359e-fefb-4cf2-9219-b703a2a433b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (5S,5aS,7S,8R,8aR)-5a,8-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
• InChI: InChI=1S/C15H22O5/c1-8-3-10-9(5-20-13(10)18)4-11-12(17)14(2,7-16)6-15(8,11)19/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14-,15-/m0/s1
• InChI Key: CQMXFVJAWAOELQ-KDPPZMAJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SUBVELLEROLACTONES B
• CHEMBL1223947

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9589	95.89%
Caco-2	-	0.5806	58.06%
Blood Brain Barrier	+	0.6058	60.58%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6063	60.63%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8948	89.48%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8317	83.17%
BSEP inhibitior	-	0.7111	71.11%
P-glycoprotein inhibitior	-	0.9389	93.89%
P-glycoprotein substrate	-	0.7568	75.68%
CYP3A4 substrate	+	0.5772	57.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.8594	85.94%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.7844	78.44%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.9177	91.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5704	57.04%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.8918	89.18%
Skin irritation	-	0.6370	63.70%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6523	65.23%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5622	56.22%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6870	68.70%
Acute Oral Toxicity (c)	III	0.4552	45.52%
Estrogen receptor binding	+	0.7155	71.55%
Androgen receptor binding	+	0.5845	58.45%
Thyroid receptor binding	+	0.6270	62.70%
Glucocorticoid receptor binding	+	0.7771	77.71%
Aromatase binding	-	0.5974	59.74%
PPAR gamma	-	0.6396	63.96%
Honey bee toxicity	-	0.8451	84.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	95.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	91.11%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.89%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	88.33%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.00%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	81.94%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46933996
• LOTUS: LTS0011495
• wikiData: Q77489884