Hyperatomarin

Details

• Internal ID: d936c66c-972c-4ece-9185-202a2d01ea90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1S,3Z,5R,6S,7R)-3-(1-hydroxy-2-methylpropylidene)-6-methyl-7-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• InChI: InChI=1S/C25H36O4/c1-14(2)9-8-12-25(7)17(11-10-15(3)4)13-18-22(27)19(21(26)16(5)6)24(29)20(25)23(18)28/h9-10,16-18,20,26H,8,11-13H2,1-7H3/b21-19-/t17-,18-,20-,25+/m1/s1
• InChI Key: YIQNDGCVFGTXHT-AAMQNXIISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₄
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.26135963 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 5.54
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL467830
• (1S,3Z,5R,6S,7R)-3-(1-hydroxy-2-methylpropylidene)-6-methyl-7-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6738	67.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7741	77.41%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8930	89.30%
OATP1B3 inhibitior	+	0.8667	86.67%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6961	69.61%
P-glycoprotein inhibitior	-	0.5746	57.46%
P-glycoprotein substrate	-	0.7104	71.04%
CYP3A4 substrate	+	0.5963	59.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.7901	79.01%
CYP2C9 inhibition	-	0.8052	80.52%
CYP2C19 inhibition	-	0.9238	92.38%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.8253	82.53%
CYP2C8 inhibition	-	0.8784	87.84%
CYP inhibitory promiscuity	-	0.8528	85.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6455	64.55%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8702	87.02%
Skin irritation	+	0.5348	53.48%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4810	48.10%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.7179	71.79%
skin sensitisation	+	0.5143	51.43%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7284	72.84%
Acute Oral Toxicity (c)	III	0.5778	57.78%
Estrogen receptor binding	+	0.6842	68.42%
Androgen receptor binding	+	0.5753	57.53%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.7368	73.68%
Aromatase binding	-	0.4901	49.01%
PPAR gamma	+	0.7740	77.40%
Honey bee toxicity	-	0.7849	78.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.33%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.42%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.72%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.61%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.46%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.60%	97.25%

Plants that contains it

• Hypericum atomarium

Cross-Links

• PubChem: 21589716
• LOTUS: LTS0127553
• wikiData: Q105348978