Hamigerone

Details

• Internal ID: 820ccd12-c383-408e-a495-dfab33a6835a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (E)-3-[2-methyl-3-[(E)-1-[3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]prop-1-en-2-yl]oxiran-2-yl]prop-2-enoic acid
• InChI: InChI=1S/C25H32O5/c1-13-9-18-10-14(2)23(29)17(5)22(18)20(19(13)12-16(4)26)11-15(3)24-25(6,30-24)8-7-21(27)28/h7-9,11,14,17,20,22,24H,10,12H2,1-6H3,(H,27,28)/b8-7+,15-11+
• InChI Key: JXLMEPREHWJPBB-XHBXSBNISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.22497412 g/mol
• Topological Polar Surface Area (TPSA): 84.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	-	0.5661	56.61%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6365	63.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8604	86.04%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8979	89.79%
P-glycoprotein inhibitior	+	0.6927	69.27%
P-glycoprotein substrate	+	0.5156	51.56%
CYP3A4 substrate	+	0.6273	62.73%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.7236	72.36%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.7765	77.65%
CYP2C8 inhibition	-	0.6070	60.70%
CYP inhibitory promiscuity	-	0.8794	87.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.4967	49.67%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9556	95.56%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9175	91.75%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5084	50.84%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	-	0.5760	57.60%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6109	61.09%
Acute Oral Toxicity (c)	III	0.7178	71.78%
Estrogen receptor binding	+	0.6904	69.04%
Androgen receptor binding	+	0.6565	65.65%
Thyroid receptor binding	+	0.5692	56.92%
Glucocorticoid receptor binding	+	0.8010	80.10%
Aromatase binding	-	0.4880	48.80%
PPAR gamma	+	0.5907	59.07%
Honey bee toxicity	-	0.7745	77.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9811	98.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.86%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.59%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.30%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.79%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.77%	86.00%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587826
• LOTUS: LTS0035378
• wikiData: Q77624890