Botryslactone

Details

• Internal ID: e257a5ce-f978-4d52-bdff-1c8bf8b6b741
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (3R,5S)-3-hydroxy-5-[(3S)-3-(hydroxymethyl)-1,1,3,5-tetramethyl-2H-inden-4-yl]oxolan-2-one
• InChI: InChI=1S/C18H24O4/c1-10-5-6-11-15(18(4,9-19)8-17(11,2)3)14(10)13-7-12(20)16(21)22-13/h5-6,12-13,19-20H,7-9H2,1-4H3/t12-,13+,18-/m1/s1
• InChI Key: OQVJMFXCPCQPLG-FHSNZYRGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7622	76.22%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.8877	88.77%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7082	70.82%
P-glycoprotein inhibitior	-	0.8951	89.51%
P-glycoprotein substrate	-	0.6873	68.73%
CYP3A4 substrate	+	0.6040	60.40%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7999	79.99%
CYP3A4 inhibition	-	0.7934	79.34%
CYP2C9 inhibition	-	0.7721	77.21%
CYP2C19 inhibition	-	0.8234	82.34%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.5793	57.93%
CYP2C8 inhibition	-	0.8381	83.81%
CYP inhibitory promiscuity	-	0.8636	86.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5638	56.38%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8734	87.34%
Skin irritation	-	0.7839	78.39%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6323	63.23%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.5142	51.42%
skin sensitisation	-	0.7708	77.08%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6590	65.90%
Acute Oral Toxicity (c)	III	0.5745	57.45%
Estrogen receptor binding	-	0.4810	48.10%
Androgen receptor binding	+	0.7544	75.44%
Thyroid receptor binding	+	0.7259	72.59%
Glucocorticoid receptor binding	+	0.6481	64.81%
Aromatase binding	-	0.8008	80.08%
PPAR gamma	+	0.5301	53.01%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8419	84.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.48%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.82%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	89.00%	89.63%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.40%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.89%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.40%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.32%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10780828
• LOTUS: LTS0190461
• wikiData: Q77377099