Epitodomatuic acid

Details

• Internal ID: 816d4508-56e1-452c-aa87-042b21f510cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid
• SMILES (Canonical): CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)O
• SMILES (Isomeric): C[C@@H](CC(=O)CC(C)C)[C@@H]1CCC(=CC1)C(=O)O
• InChI: InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1
• InChI Key: XPXCWUPURKUWHC-RYUDHWBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• 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	+	0.9893	98.93%
Caco-2	+	0.7281	72.81%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8433	84.33%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.8812	88.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7925	79.25%
P-glycoprotein inhibitior	-	0.9500	95.00%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	-	0.5951	59.51%
CYP2C9 substrate	-	0.7076	70.76%
CYP2D6 substrate	-	0.9102	91.02%
CYP3A4 inhibition	-	0.7552	75.52%
CYP2C9 inhibition	-	0.7569	75.69%
CYP2C19 inhibition	-	0.8731	87.31%
CYP2D6 inhibition	-	0.9199	91.99%
CYP1A2 inhibition	-	0.8021	80.21%
CYP2C8 inhibition	-	0.9377	93.77%
CYP inhibitory promiscuity	-	0.8764	87.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7866	78.66%
Carcinogenicity (trinary)	Non-required	0.6633	66.33%
Eye corrosion	-	0.9323	93.23%
Eye irritation	-	0.5434	54.34%
Skin irritation	-	0.6092	60.92%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7124	71.24%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6194	61.94%
skin sensitisation	+	0.7256	72.56%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6856	68.56%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	-	0.7525	75.25%
Androgen receptor binding	-	0.5787	57.87%
Thyroid receptor binding	-	0.5712	57.12%
Glucocorticoid receptor binding	-	0.7477	74.77%
Aromatase binding	-	0.8380	83.80%
PPAR gamma	-	0.6201	62.01%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9934	99.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.21%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.99%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.63%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.81%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.08%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.92%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.74%	94.45%

Plants that contains it

• Abies pinsapo
• Abies sachalinensis
• Breonia chinensis
• Campylotropis hirtella
• Cedrus libani
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 12444430
• NPASS: NPC243086
• LOTUS: LTS0242410
• wikiData: Q104401998