Deconin C

Details

• Internal ID: 333d86d8-2fc7-4e7f-bef0-af71deac4a24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R)-3-hydroxy-3-methyl-5-[4-[(1S)-1,2,2-trimethyl-4-oxocyclopentyl]cyclohexa-1,3-diene-1-carbonyl]oxypentanoic acid
• SMILES (Canonical): CC1(CC(=O)CC1(C)C2=CC=C(CC2)C(=O)OCCC(C)(CC(=O)O)O)C
• SMILES (Isomeric): C[C@@]1(CC(=O)CC1(C)C)C2=CC=C(CC2)C(=O)OCC[C@](C)(CC(=O)O)O
• InChI: InChI=1S/C21H30O6/c1-19(2)11-16(22)12-21(19,4)15-7-5-14(6-8-15)18(25)27-10-9-20(3,26)13-17(23)24/h5,7,26H,6,8-13H2,1-4H3,(H,23,24)/t20-,21-/m1/s1
• InChI Key: JZUOBSDSXWOFCX-NHCUHLMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• CHEMBL3581621

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	-	0.5230	52.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9094	90.94%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8552	85.52%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7025	70.25%
BSEP inhibitior	+	0.6341	63.41%
P-glycoprotein inhibitior	-	0.6674	66.74%
P-glycoprotein substrate	-	0.8145	81.45%
CYP3A4 substrate	+	0.6281	62.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9146	91.46%
CYP3A4 inhibition	-	0.9397	93.97%
CYP2C9 inhibition	-	0.6668	66.68%
CYP2C19 inhibition	-	0.8896	88.96%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.8918	89.18%
CYP2C8 inhibition	-	0.6921	69.21%
CYP inhibitory promiscuity	-	0.8737	87.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.7807	78.07%
Skin irritation	-	0.6077	60.77%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3848	38.48%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	-	0.8107	81.07%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8177	81.77%
Acute Oral Toxicity (c)	I	0.4310	43.10%
Estrogen receptor binding	+	0.8147	81.47%
Androgen receptor binding	+	0.6116	61.16%
Thyroid receptor binding	+	0.6997	69.97%
Glucocorticoid receptor binding	+	0.6385	63.85%
Aromatase binding	+	0.7626	76.26%
PPAR gamma	+	0.7147	71.47%
Honey bee toxicity	-	0.9063	90.63%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.76%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.31%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.65%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178988
• LOTUS: LTS0015318
• wikiData: Q77493533