HippolideE

Details

• Internal ID: bc7365f9-cfd2-4c18-93e7-7e1ace503e4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2R)-3-(hydroxymethyl)-2-[(2E,6E,10E)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]-2H-furan-5-one
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCC1C(=CC(=O)O1)CO)CO)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC/C(=C/CC/C(=C\C[C@@H]1C(=CC(=O)O1)CO)/CO)/C)/C)C
• InChI: InChI=1S/C25H38O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22(17-26)14-15-24-23(18-27)16-25(28)29-24/h8,10,12,14,16,24,26-27H,5-7,9,11,13,15,17-18H2,1-4H3/b20-10+,21-12+,22-14+/t24-/m1/s1
• InChI Key: ZPTKQNSPWUWKEN-QAXNIAIFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₄
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.27700969 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.34
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

• HippolideE
• CHEMBL1784623
• CHEBI:67736
• BDBM50345578
• Q27136210

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9370	93.70%
Caco-2	-	0.5501	55.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8066	80.66%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8778	87.78%
P-glycoprotein inhibitior	+	0.6582	65.82%
P-glycoprotein substrate	-	0.7890	78.90%
CYP3A4 substrate	+	0.5359	53.59%
CYP2C9 substrate	+	0.5986	59.86%
CYP2D6 substrate	-	0.9037	90.37%
CYP3A4 inhibition	-	0.7005	70.05%
CYP2C9 inhibition	-	0.8509	85.09%
CYP2C19 inhibition	-	0.7931	79.31%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.7320	73.20%
CYP2C8 inhibition	-	0.9054	90.54%
CYP inhibitory promiscuity	-	0.8837	88.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.6332	63.32%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.8789	87.89%
Skin irritation	-	0.6830	68.30%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5830	58.30%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5682	56.82%
Acute Oral Toxicity (c)	III	0.5353	53.53%
Estrogen receptor binding	+	0.6464	64.64%
Androgen receptor binding	-	0.5719	57.19%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.6249	62.49%
Aromatase binding	-	0.5727	57.27%
PPAR gamma	+	0.6987	69.87%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9549	95.49%

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	93.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.09%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.41%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.41%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.39%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53355992
• LOTUS: LTS0004679
• wikiData: Q27136210