(3aS,6E,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one

Details

• Internal ID: 8db6adeb-149c-4e6e-90a5-d41458b45ff3
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aS,6E,10aS)-3,3,6-trimethyl-10-methylidene-3a,4,5,8,9,10a-hexahydrocyclonona[b]furan-2-one
• SMILES (Canonical): CC1=CCCC(=C)C2C(CC1)C(C(=O)O2)(C)C
• SMILES (Isomeric): C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C(=O)O2)(C)C
• InChI: InChI=1S/C15H22O2/c1-10-6-5-7-11(2)13-12(9-8-10)15(3,4)14(16)17-13/h6,12-13H,2,5,7-9H2,1,3-4H3/b10-6+/t12-,13-/m1/s1
• InChI Key: BNBYFIXJHNFSPY-SFGZWBMOSA-N
• Popularity: 0 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: 3.00
• Atomic LogP (AlogP): 3.63
• 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	+	0.9953	99.53%
Caco-2	+	0.7724	77.24%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4685	46.85%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9456	94.56%
OATP1B3 inhibitior	-	0.2445	24.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8453	84.53%
P-glycoprotein inhibitior	-	0.8135	81.35%
P-glycoprotein substrate	-	0.9564	95.64%
CYP3A4 substrate	+	0.5524	55.24%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8082	80.82%
CYP3A4 inhibition	-	0.7668	76.68%
CYP2C9 inhibition	-	0.8710	87.10%
CYP2C19 inhibition	+	0.5963	59.63%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	+	0.7868	78.68%
CYP2C8 inhibition	-	0.8091	80.91%
CYP inhibitory promiscuity	-	0.8357	83.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5625	56.25%
Eye corrosion	-	0.9573	95.73%
Eye irritation	+	0.5306	53.06%
Skin irritation	+	0.5653	56.53%
Skin corrosion	-	0.9472	94.72%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3931	39.31%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.6545	65.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7338	73.38%
Acute Oral Toxicity (c)	III	0.7029	70.29%
Estrogen receptor binding	-	0.8412	84.12%
Androgen receptor binding	-	0.6986	69.86%
Thyroid receptor binding	-	0.7103	71.03%
Glucocorticoid receptor binding	-	0.5378	53.78%
Aromatase binding	-	0.6872	68.72%
PPAR gamma	-	0.7053	70.53%
Honey bee toxicity	-	0.9034	90.34%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	94.69%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.59%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.23%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.51%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.98%	97.14%
CHEMBL2581	P07339	Cathepsin D	82.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%

Plants that contains it

• Pogostemon benghalensis

Cross-Links

• PubChem: 101317804
• LOTUS: LTS0233736
• wikiData: Q104938709