1-Hydroxy-collybolide

Details

• Internal ID: cafd6c2a-1d1b-4c80-85ad-e80f047c029e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1R,2S,3R,4S,7S,8S,9S)-4-(furan-3-yl)-8-hydroxy-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodecan-3-yl] benzoate
• InChI: InChI=1S/C22H20O8/c1-22-9-13(28-21(22)26)16(23)14-15(22)18(30-19(24)11-5-3-2-4-6-11)17(29-20(14)25)12-7-8-27-10-12/h2-8,10,13-18,23H,9H2,1H3/t13-,14-,15+,16+,17-,18+,22+/m0/s1
• InChI Key: ACQFNXPWIUICHP-LUCCEVRESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₈
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.11581759 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	-	0.6514	65.14%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7670	76.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7872	78.72%
OATP1B3 inhibitior	+	0.8815	88.15%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5905	59.05%
P-glycoprotein inhibitior	+	0.6106	61.06%
P-glycoprotein substrate	-	0.7131	71.31%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	-	0.5506	55.06%
CYP2C9 inhibition	-	0.8067	80.67%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.9392	93.92%
CYP2C8 inhibition	+	0.5537	55.37%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.3719	37.19%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9313	93.13%
Skin irritation	-	0.7536	75.36%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5428	54.28%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8723	87.23%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7376	73.76%
Acute Oral Toxicity (c)	III	0.4695	46.95%
Estrogen receptor binding	+	0.7960	79.60%
Androgen receptor binding	+	0.5426	54.26%
Thyroid receptor binding	-	0.6093	60.93%
Glucocorticoid receptor binding	+	0.6128	61.28%
Aromatase binding	-	0.4829	48.29%
PPAR gamma	+	0.5226	52.26%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9528	95.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.83%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.41%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.85%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.37%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.04%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.96%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.17%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.31%	95.89%
CHEMBL5028	O14672	ADAM10	80.75%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.48%	92.50%
CHEMBL209	P07477	Trypsin I	80.00%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21669398
• LOTUS: LTS0094852
• wikiData: Q77559506