Lucknolide B

Details

• Internal ID: dfeb6b3a-f669-416b-a581-0e4b90b35ca6
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,3S,4S,7R,10S,11S)-3-hydroxy-10-(hydroxymethyl)-10-methoxy-2,9-dioxatricyclo[5.3.1.04,11]undec-5-en-8-one
• InChI: InChI=1S/C11H14O6/c1-15-11(4-12)8-7-5(9(13)16-8)2-3-6(7)10(14)17-11/h2-3,5-9,12-13H,4H2,1H3/t5-,6+,7-,8-,9-,11-/m0/s1
• InChI Key: CJCSOOAROHQPTG-RGJNTOLQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₆
• Molecular Weight: 242.22 g/mol
• Exact Mass: 242.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 6
• 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	+	0.9258	92.58%
Caco-2	-	0.6551	65.51%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7005	70.05%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8523	85.23%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9653	96.53%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8611	86.11%
CYP3A4 substrate	+	0.5620	56.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.9261	92.61%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9132	91.32%
CYP1A2 inhibition	-	0.8865	88.65%
CYP2C8 inhibition	-	0.8592	85.92%
CYP inhibitory promiscuity	-	0.8817	88.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.9651	96.51%
Skin irritation	-	0.7614	76.14%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8808	88.08%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.5772	57.72%
skin sensitisation	-	0.8156	81.56%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6503	65.03%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	-	0.5966	59.66%
Androgen receptor binding	-	0.5589	55.89%
Thyroid receptor binding	-	0.6669	66.69%
Glucocorticoid receptor binding	-	0.5643	56.43%
Aromatase binding	-	0.7844	78.44%
PPAR gamma	-	0.6470	64.70%
Honey bee toxicity	-	0.8316	83.16%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.7847	78.47%

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	98.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.01%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.56%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.18%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46933684
• LOTUS: LTS0027275
• wikiData: Q77514740