Tremulenolide A

Details

• Internal ID: 601a8113-c1f8-4f76-9d91-fdb2cfb86d72
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aS,6S,6aS)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-1-one
• InChI: InChI=1S/C15H22O2/c1-9-4-5-10-8-17-14(16)13(10)12-7-15(2,3)6-11(9)12/h9-11H,4-8H2,1-3H3/t9-,10+,11-/m0/s1
• InChI Key: BQADRYZOMNHMRC-AXFHLTTASA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• (3aS,6S,6aS)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8882	88.82%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4347	43.47%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.8699	86.99%
P-glycoprotein substrate	-	0.6974	69.74%
CYP3A4 substrate	+	0.5816	58.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.9329	93.29%
CYP2C9 inhibition	-	0.7444	74.44%
CYP2C19 inhibition	-	0.5853	58.53%
CYP2D6 inhibition	-	0.8902	89.02%
CYP1A2 inhibition	-	0.5232	52.32%
CYP2C8 inhibition	-	0.7942	79.42%
CYP inhibitory promiscuity	-	0.9028	90.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.9314	93.14%
Eye irritation	+	0.6485	64.85%
Skin irritation	-	0.6221	62.21%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4466	44.66%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5712	57.12%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7737	77.37%
Acute Oral Toxicity (c)	III	0.6965	69.65%
Estrogen receptor binding	-	0.6485	64.85%
Androgen receptor binding	+	0.5233	52.33%
Thyroid receptor binding	-	0.5747	57.47%
Glucocorticoid receptor binding	-	0.7778	77.78%
Aromatase binding	-	0.8825	88.25%
PPAR gamma	-	0.7819	78.19%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	93.35%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.30%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.82%	95.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.11%	94.80%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.88%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.24%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.26%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.77%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.22%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10376750
• LOTUS: LTS0053686
• wikiData: Q104944237