Emericellene C

Details

• Internal ID: df899488-5cc3-4b16-9cbb-a5b5fd78a08e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1S,3E,7E,11S,15S)-12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid
• InChI: InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,12,22-23,26H,5-6,8,11,13-17H2,1-4H3,(H,27,28)/b19-10+,20-9+/t22-,23-,25-/m0/s1
• InChI Key: VTVOECPLLGAWIX-DUTTXHMOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₃
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.28209507 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5493	54.93%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6506	65.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	-	0.2369	23.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5657	56.57%
BSEP inhibitior	+	0.9326	93.26%
P-glycoprotein inhibitior	-	0.6249	62.49%
P-glycoprotein substrate	-	0.7145	71.45%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8869	88.69%
CYP3A4 inhibition	-	0.7698	76.98%
CYP2C9 inhibition	-	0.5624	56.24%
CYP2C19 inhibition	-	0.8034	80.34%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.8375	83.75%
CYP2C8 inhibition	-	0.6545	65.45%
CYP inhibitory promiscuity	-	0.7772	77.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.7419	74.19%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9845	98.45%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5385	53.85%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6057	60.57%
skin sensitisation	+	0.6759	67.59%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5338	53.38%
Acute Oral Toxicity (c)	IV	0.5368	53.68%
Estrogen receptor binding	+	0.5507	55.07%
Androgen receptor binding	-	0.4938	49.38%
Thyroid receptor binding	+	0.6355	63.55%
Glucocorticoid receptor binding	+	0.6805	68.05%
Aromatase binding	+	0.5953	59.53%
PPAR gamma	+	0.7696	76.96%
Honey bee toxicity	-	0.8813	88.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.67%	93.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.84%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.68%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.42%	97.25%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.85%	95.52%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.35%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.75%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588547
• LOTUS: LTS0111148
• wikiData: Q105293027