Lactaroscrobiculide A

Details

• Internal ID: 35bc0602-17cb-45a9-adab-caae54a0aa52
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aR,5R)-5,7,7-trimethyl-3,3a,4,5,6,8-hexahydroazuleno[5,6-c]furan-1-one
• InChI: InChI=1S/C15H20O2/c1-9-4-11-8-17-14(16)12(11)5-10-6-15(2,3)7-13(9)10/h5,9,11H,4,6-8H2,1-3H3/t9-,11+/m1/s1
• InChI Key: ZCBVTSFTERVLKT-KOLCDFICSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9282	92.82%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4544	45.44%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9503	95.03%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7637	76.37%
P-glycoprotein inhibitior	-	0.9197	91.97%
P-glycoprotein substrate	-	0.6156	61.56%
CYP3A4 substrate	+	0.5734	57.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.9328	93.28%
CYP2C9 inhibition	-	0.7818	78.18%
CYP2C19 inhibition	-	0.6443	64.43%
CYP2D6 inhibition	-	0.9136	91.36%
CYP1A2 inhibition	-	0.5915	59.15%
CYP2C8 inhibition	-	0.8854	88.54%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8817	88.17%
Carcinogenicity (trinary)	Non-required	0.5458	54.58%
Eye corrosion	-	0.9215	92.15%
Eye irritation	-	0.5456	54.56%
Skin irritation	-	0.6289	62.89%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5116	51.16%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.5342	53.42%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.6633	66.33%
Estrogen receptor binding	-	0.6164	61.64%
Androgen receptor binding	-	0.5671	56.71%
Thyroid receptor binding	-	0.5605	56.05%
Glucocorticoid receptor binding	-	0.5833	58.33%
Aromatase binding	-	0.6893	68.93%
PPAR gamma	-	0.7661	76.61%
Honey bee toxicity	-	0.8924	89.24%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.96%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.50%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.77%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.78%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	87.69%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.64%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.47%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21727962
• LOTUS: LTS0153971
• wikiData: Q75067201