Ophioceric Acid

Details

• Internal ID: c7240e0b-1e43-402e-9e08-c1333ba837a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
• InChI: InChI=1S/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s1
• InChI Key: STEFDXGKULBYNU-ISOBSLSZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL463122
• (1aS,7aR,7bS)-3,3,5-trimethyl-6-oxo-1,1a,2,4,7,7a-hexahydrocyclopropa[e]azulene-7b-carboxylic acid
• InChI=1/C15H20O3/c1-8-10-7-14(2,3)5-9-6-15(9,13(17)18)11(10)4-12(8)16/h9,11H,4-7H2,1-3H3,(H,17,18)/t9-,11+,15-/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8176	81.76%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9104	91.04%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9025	90.25%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.7499	74.99%
CYP3A4 substrate	+	0.5153	51.53%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7767	77.67%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.7971	79.71%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.7341	73.41%
CYP2C8 inhibition	-	0.9391	93.91%
CYP inhibitory promiscuity	-	0.9310	93.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5670	56.70%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.8201	82.01%
Skin irritation	+	0.5290	52.90%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.7191	71.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.6119	61.19%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.5474	54.74%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7947	79.47%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5053	50.53%
Acute Oral Toxicity (c)	II	0.4361	43.61%
Estrogen receptor binding	-	0.5361	53.61%
Androgen receptor binding	-	0.4872	48.72%
Thyroid receptor binding	-	0.5765	57.65%
Glucocorticoid receptor binding	+	0.6126	61.26%
Aromatase binding	-	0.6285	62.85%
PPAR gamma	-	0.5766	57.66%
Honey bee toxicity	-	0.9472	94.72%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9961	99.61%

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	94.95%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.01%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.14%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.35%	93.00%
CHEMBL2581	P07339	Cathepsin D	82.56%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5326077
• LOTUS: LTS0006630
• wikiData: Q75069687