8-Deoxylankolide

Details

• Internal ID: df8f9815-43bb-48d7-9686-3eb356f2049c
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,4R,5S,6S,7S,9R,11S,12R,13R,14S)-4,6,12-trihydroxy-14-(3-hydroxybutan-2-yl)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• InChI: InChI=1S/C23H42O7/c1-10-9-11(2)19(26)14(5)21(28)16(7)23(29)30-22(12(3)17(8)24)15(6)20(27)13(4)18(10)25/h10-17,19-22,24,26-28H,9H2,1-8H3/t10-,11+,12?,13-,14+,15-,16-,17?,19+,20+,21-,22+/m1/s1
• InChI Key: QXJBHGMYUXAGBM-FPOOCMKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₂O₇
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.29305367 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8256	82.56%
Caco-2	-	0.6725	67.25%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5895	58.95%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9336	93.36%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7643	76.43%
P-glycoprotein inhibitior	-	0.6578	65.78%
P-glycoprotein substrate	-	0.7312	73.12%
CYP3A4 substrate	+	0.5280	52.80%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.8592	85.92%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.9554	95.54%
CYP2D6 inhibition	-	0.9614	96.14%
CYP1A2 inhibition	-	0.8882	88.82%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.6302	63.02%
Eye corrosion	-	0.9254	92.54%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.8811	88.11%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6362	63.62%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4655	46.55%
Acute Oral Toxicity (c)	III	0.5065	50.65%
Estrogen receptor binding	+	0.6607	66.07%
Androgen receptor binding	-	0.5528	55.28%
Thyroid receptor binding	+	0.5382	53.82%
Glucocorticoid receptor binding	-	0.6430	64.30%
Aromatase binding	-	0.5317	53.17%
PPAR gamma	-	0.4844	48.44%
Honey bee toxicity	-	0.7885	78.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7620	76.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.58%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.89%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.81%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9980136
• LOTUS: LTS0248862
• wikiData: Q77385565