Elisabethin C

Details

• Internal ID: b0fb60f4-ac69-4481-8423-fd3d253e156b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Elisabethane diterpenoids
• IUPAC Name: (1S,3S,3aR,5S,7aR)-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
• InChI: InChI=1S/C18H28O2/c1-6-16(19)18-14(9-11(2)3)10-13(5)15(18)8-7-12(4)17(18)20/h9,12-15H,6-8,10H2,1-5H3/t12-,13-,14+,15+,18-/m0/s1
• InChI Key: MPZCKSXAXSTSKM-YPIIOCQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₂
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• RefChem:136512
• (1S,3S,3aR,5S,7aR)-1,5-dimethyl-3-(2-methylprop-1-enyl)-3a-propanoyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
• NSC721058
• NSC-721058

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8530	85.30%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5804	58.04%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9674	96.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8727	87.27%
P-glycoprotein inhibitior	-	0.8109	81.09%
P-glycoprotein substrate	-	0.7287	72.87%
CYP3A4 substrate	+	0.5964	59.64%
CYP2C9 substrate	-	0.8039	80.39%
CYP2D6 substrate	-	0.7758	77.58%
CYP3A4 inhibition	-	0.8631	86.31%
CYP2C9 inhibition	-	0.8634	86.34%
CYP2C19 inhibition	-	0.7655	76.55%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.7985	79.85%
CYP2C8 inhibition	-	0.8270	82.70%
CYP inhibitory promiscuity	-	0.6978	69.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5147	51.47%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.7343	73.43%
Skin irritation	+	0.5688	56.88%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	+	0.7102	71.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7199	71.99%
Acute Oral Toxicity (c)	III	0.5338	53.38%
Estrogen receptor binding	+	0.5916	59.16%
Androgen receptor binding	+	0.5737	57.37%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	+	0.5553	55.53%
Aromatase binding	-	0.8481	84.81%
PPAR gamma	-	0.6192	61.92%
Honey bee toxicity	-	0.7499	74.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9898	98.98%

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	96.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.58%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.43%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	85.84%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.81%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.09%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 404630
• LOTUS: LTS0055910
• wikiData: Q105169837