Klaivanolide

Details

• Internal ID: 9023b9c4-6b8c-432f-9903-4274add18995
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (4-acetyloxy-7-oxo-2H-oxepin-2-yl) benzoate
• InChI: InChI=1S/C15H12O6/c1-10(16)19-12-7-8-13(17)20-14(9-12)21-15(18)11-5-3-2-4-6-11/h2-9,14H,1H3
• InChI Key: HGUGGKRLZOGNGO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6978	69.78%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7644	76.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9798	97.98%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6896	68.96%
P-glycoprotein inhibitior	-	0.7244	72.44%
P-glycoprotein substrate	-	0.8709	87.09%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.8533	85.33%
CYP2C9 inhibition	-	0.8599	85.99%
CYP2C19 inhibition	-	0.5231	52.31%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.6288	62.88%
CYP2C8 inhibition	-	0.6711	67.11%
CYP inhibitory promiscuity	-	0.6729	67.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.4948	49.48%
Eye corrosion	-	0.6434	64.34%
Eye irritation	+	0.8498	84.98%
Skin irritation	+	0.4920	49.20%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4804	48.04%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7072	70.72%
skin sensitisation	-	0.6894	68.94%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6471	64.71%
Acute Oral Toxicity (c)	III	0.4976	49.76%
Estrogen receptor binding	+	0.6122	61.22%
Androgen receptor binding	-	0.6061	60.61%
Thyroid receptor binding	-	0.7720	77.20%
Glucocorticoid receptor binding	-	0.7721	77.21%
Aromatase binding	-	0.6505	65.05%
PPAR gamma	-	0.8238	82.38%
Honey bee toxicity	-	0.7318	73.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9529	95.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.77%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.65%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.49%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.64%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.20%	99.17%

Plants that contains it

• Uvaria klaineana

Cross-Links

• PubChem: 102463971
• LOTUS: LTS0105213
• wikiData: Q105027970