Similin C

Details

• Internal ID: e1671e9f-8125-48cc-97b3-f13ef03b98fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one
• SMILES (Canonical): CCC1=C(C(C(C1=O)(C)CC)O)C(C)CC
• SMILES (Isomeric): CCC1=C([C@H]([C@@](C1=O)(C)CC)O)C(C)CC
• InChI: InChI=1S/C14H24O2/c1-6-9(4)11-10(7-2)12(15)14(5,8-3)13(11)16/h9,13,16H,6-8H2,1-5H3/t9?,13-,14+/m1/s1
• InChI Key: IIWDJOXUWUASCX-CTWBKRIHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• (4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one
• RefChem:183084
• CHEBI:215411

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8500	85.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5849	58.49%
OATP2B1 inhibitior	-	0.8403	84.03%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7614	76.14%
P-glycoprotein inhibitior	-	0.9318	93.18%
P-glycoprotein substrate	-	0.9060	90.60%
CYP3A4 substrate	-	0.5844	58.44%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.8833	88.33%
CYP2C9 inhibition	-	0.7357	73.57%
CYP2C19 inhibition	-	0.6948	69.48%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	-	0.8358	83.58%
CYP2C8 inhibition	-	0.9740	97.40%
CYP inhibitory promiscuity	-	0.6312	63.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4639	46.39%
Eye corrosion	-	0.9259	92.59%
Eye irritation	+	0.6011	60.11%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4686	46.86%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	+	0.7055	70.55%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7209	72.09%
Acute Oral Toxicity (c)	III	0.6901	69.01%
Estrogen receptor binding	-	0.8074	80.74%
Androgen receptor binding	-	0.7470	74.70%
Thyroid receptor binding	-	0.5519	55.19%
Glucocorticoid receptor binding	-	0.8558	85.58%
Aromatase binding	-	0.8479	84.79%
PPAR gamma	-	0.7359	73.59%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9489	94.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.50%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.26%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.89%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.98%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590915
• LOTUS: LTS0047841
• wikiData: Q105113790