Preussilide F

Details

• Internal ID: c2a8b3cd-23f4-4f6b-8c86-b9ede211c6e2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: methyl (2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoate
• InChI: InChI=1S/C26H34O4/c1-15(8-9-24(28)30-7)10-16(2)11-23-22(14-19(5)27)17(3)12-21-13-18(4)26(29)20(6)25(21)23/h8-12,18,20,23,25H,13-14H2,1-7H3/b9-8+,15-10+,16-11+/t18-,20+,23+,25+/m1/s1
• InChI Key: NPDRLDWBYQKWPG-GZYVUVHISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₄
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.24570956 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• CHEMBL4126336

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6775	67.75%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7144	71.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8877	88.77%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9635	96.35%
P-glycoprotein inhibitior	+	0.8440	84.40%
P-glycoprotein substrate	+	0.5487	54.87%
CYP3A4 substrate	+	0.6226	62.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.7326	73.26%
CYP2C9 inhibition	-	0.8721	87.21%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	-	0.7371	73.71%
CYP inhibitory promiscuity	-	0.6427	64.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.6046	60.46%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9526	95.26%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.9853	98.53%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8365	83.65%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5315	53.15%
skin sensitisation	-	0.7002	70.02%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6135	61.35%
Acute Oral Toxicity (c)	III	0.7598	75.98%
Estrogen receptor binding	+	0.7467	74.67%
Androgen receptor binding	+	0.6174	61.74%
Thyroid receptor binding	+	0.6142	61.42%
Glucocorticoid receptor binding	+	0.7595	75.95%
Aromatase binding	-	0.5121	51.21%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.7347	73.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9899	98.99%

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	95.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.13%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.84%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.72%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.55%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.45%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132489957
• LOTUS: LTS0062590
• wikiData: Q105182990