Actinidialactone

Details

• Internal ID: 9aeff07a-571f-421b-b150-a6bebafef29d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one
• SMILES (Canonical): CC1C2CC=C(C2(OC1=O)C)C
• SMILES (Isomeric): C[C@H]1[C@H]2CC=C([C@]2(OC1=O)C)C
• InChI: InChI=1S/C10H14O2/c1-6-4-5-8-7(2)9(11)12-10(6,8)3/h4,7-8H,5H2,1-3H3/t7-,8+,10+/m0/s1
• InChI Key: ORSRMFUEDMCTJU-QXFUBDJGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.90
• 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	+	1.0000	100.00%
Caco-2	+	0.5710	57.10%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4748	47.48%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.9427	94.27%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8908	89.08%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	-	0.5206	52.06%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8423	84.23%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.9668	96.68%
CYP2C19 inhibition	-	0.8342	83.42%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	+	0.5839	58.39%
CYP2C8 inhibition	-	0.9603	96.03%
CYP inhibitory promiscuity	-	0.7452	74.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9217	92.17%
Carcinogenicity (trinary)	Non-required	0.4088	40.88%
Eye corrosion	-	0.9030	90.30%
Eye irritation	-	0.5212	52.12%
Skin irritation	+	0.6606	66.06%
Skin corrosion	-	0.8671	86.71%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5846	58.46%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.7295	72.95%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6148	61.48%
Acute Oral Toxicity (c)	III	0.6921	69.21%
Estrogen receptor binding	-	0.8956	89.56%
Androgen receptor binding	-	0.5441	54.41%
Thyroid receptor binding	-	0.8986	89.86%
Glucocorticoid receptor binding	-	0.9084	90.84%
Aromatase binding	-	0.8026	80.26%
PPAR gamma	-	0.8230	82.30%
Honey bee toxicity	-	0.8654	86.54%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8976	89.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.81%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.83%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.80%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.69%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.17%	96.43%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.76%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 101410414
• NPASS: NPC205402
• LOTUS: LTS0135975
• wikiData: Q105198422