Acremeremophilane D

Details

• Internal ID: 9a1d2b0e-8475-42e9-b726-7a509ac698dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(1R,2S,7S,8aR)-7-[(E)-1-methoxy-3-oxoprop-1-en-2-yl]-1,8a-dimethyl-6-oxo-1,2,7,8-tetrahydronaphthalen-2-yl] (E)-hex-4-enoate
• InChI: InChI=1S/C22H28O5/c1-5-6-7-8-21(25)27-20-10-9-17-11-19(24)18(16(13-23)14-26-4)12-22(17,3)15(20)2/h5-6,9-11,13-15,18,20H,7-8,12H2,1-4H3/b6-5+,16-14-/t15-,18-,20-,22+/m0/s1
• InChI Key: WQQJVNUUYPMYIA-HNYOEMKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• CHEMBL4538009

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5874	58.74%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7401	74.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7701	77.01%
OATP1B3 inhibitior	+	0.8965	89.65%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8732	87.32%
P-glycoprotein inhibitior	+	0.7859	78.59%
P-glycoprotein substrate	+	0.5375	53.75%
CYP3A4 substrate	+	0.6591	65.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9007	90.07%
CYP3A4 inhibition	-	0.7414	74.14%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.9013	90.13%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.7617	76.17%
CYP2C8 inhibition	-	0.6176	61.76%
CYP inhibitory promiscuity	-	0.7820	78.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8863	88.63%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9435	94.35%
Skin irritation	-	0.5731	57.31%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3896	38.96%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5810	58.10%
skin sensitisation	-	0.7581	75.81%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.7943	79.43%
Estrogen receptor binding	+	0.8385	83.85%
Androgen receptor binding	+	0.5439	54.39%
Thyroid receptor binding	-	0.5465	54.65%
Glucocorticoid receptor binding	+	0.7710	77.10%
Aromatase binding	+	0.5585	55.85%
PPAR gamma	+	0.5496	54.96%
Honey bee toxicity	-	0.7761	77.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9806	98.06%

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	96.34%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.83%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.81%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.38%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.16%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.84%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132520156
• LOTUS: LTS0179284
• wikiData: Q105310917