Hynapene A

Details

• Internal ID: 5600dabd-e288-4350-b17f-a577fefac620
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-5-(1,3,4-trihydroxy-2,6,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl)penta-2,4-dienoic acid
• SMILES (Canonical): CC1CC(C2C(C1)C(C(C(C2(C=CC=CC(=O)O)O)C)O)O)C
• SMILES (Isomeric): CC1CC(C2C(C1)C(C(C(C2(/C=C/C=C/C(=O)O)O)C)O)O)C
• InChI: InChI=1S/C18H28O5/c1-10-8-11(2)15-13(9-10)17(22)16(21)12(3)18(15,23)7-5-4-6-14(19)20/h4-7,10-13,15-17,21-23H,8-9H2,1-3H3,(H,19,20)/b6-4+,7-5+
• InChI Key: NAXMPIYZDKZMMN-YDFGWWAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 155111-89-0
• (2E,4E)-5-(1,3,4-trihydroxy-2,6,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl)penta-2,4-dienoic acid
• CHEBI:189255
• 5-(1,3,4-Trihydroxy-2,6,8-trimethyldecalin)-2,4-pentadienoic acid
• 2,4-Pentadienoic acid, 5-(decahydro-1,3,4-trihydroxy-2,6,8-trimethyl-1-naphthalenyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9183	91.83%
Caco-2	-	0.5715	57.15%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6353	63.53%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8400	84.00%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.7548	75.48%
CYP3A4 substrate	+	0.5820	58.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9023	90.23%
CYP3A4 inhibition	-	0.8232	82.32%
CYP2C9 inhibition	-	0.9127	91.27%
CYP2C19 inhibition	-	0.9267	92.67%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	-	0.7528	75.28%
CYP2C8 inhibition	-	0.8310	83.10%
CYP inhibitory promiscuity	-	0.9392	93.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5693	56.93%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.5704	57.04%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4449	44.49%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6953	69.53%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6429	64.29%
Nephrotoxicity	-	0.5520	55.20%
Acute Oral Toxicity (c)	III	0.5693	56.93%
Estrogen receptor binding	-	0.4936	49.36%
Androgen receptor binding	+	0.6193	61.93%
Thyroid receptor binding	-	0.5266	52.66%
Glucocorticoid receptor binding	+	0.5793	57.93%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	-	0.5947	59.47%
Honey bee toxicity	-	0.7370	73.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9871	98.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.38%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	86.19%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	85.63%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.35%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.52%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.44%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.19%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6443714
• LOTUS: LTS0016305
• wikiData: Q77382630