Olivanic acid

Details

• Internal ID: 97d89e13-6032-47b8-92f3-2c486886fe13
• Taxonomy: Organoheterocyclic compounds > Lactams > Beta lactams > Carbapenems
• IUPAC Name: 3-[(E)-2-aminoethenyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• InChI: InChI=1S/C11H14N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h2-3,5-6,8,14H,4,12H2,1H3,(H,16,17)/b3-2+
• InChI Key: HFTVKHFILHLXJF-NSCUHMNNSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₄S
• Molecular Weight: 270.31 g/mol
• Exact Mass: 270.06742811 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.06
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• 64761-66-6
• 3-[(E)-2-aminoethenyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• MM 27696
• GTPL12811
• 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-aminoethenyl)thio)-6-(1-hydroxyethyl)-7-oxo-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6438	64.38%
Caco-2	-	0.6435	64.35%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4363	43.63%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9496	94.96%
P-glycoprotein inhibitior	-	0.9732	97.32%
P-glycoprotein substrate	-	0.7435	74.35%
CYP3A4 substrate	-	0.5700	57.00%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.9642	96.42%
CYP2C9 inhibition	-	0.8384	83.84%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.9097	90.97%
CYP1A2 inhibition	-	0.8550	85.50%
CYP2C8 inhibition	-	0.9558	95.58%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.9924	99.24%
Skin irritation	-	0.7521	75.21%
Skin corrosion	-	0.9187	91.87%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7600	76.00%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6158	61.58%
Acute Oral Toxicity (c)	III	0.5705	57.05%
Estrogen receptor binding	-	0.8229	82.29%
Androgen receptor binding	-	0.7656	76.56%
Thyroid receptor binding	-	0.5997	59.97%
Glucocorticoid receptor binding	-	0.5157	51.57%
Aromatase binding	-	0.8241	82.41%
PPAR gamma	+	0.7801	78.01%
Honey bee toxicity	-	0.9389	93.89%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.6830	68.30%

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	98.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.53%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.48%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.17%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.12%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.46%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.77%	95.69%
CHEMBL4040	P28482	MAP kinase ERK2	80.80%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438396
• LOTUS: LTS0020545
• wikiData: Q105027539