Reductoleptomycin A

Details

• Internal ID: bd07c61f-3cb4-404c-8f41-3437b6eb06a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-[(1E,3Z,7Z,9Z,17Z)-14,19-dihydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-3-methyl-2,3-dihydropyran-6-one
• InChI: InChI=1S/C32H48O5/c1-21(18-23(3)12-14-29-25(5)13-15-30(34)37-29)10-9-11-22(2)19-26(6)31(35)28(8)32(36)27(7)20-24(4)16-17-33/h9,11-16,18-19,21,25-29,32-33,36H,10,17,20H2,1-8H3/b11-9-,14-12+,22-19-,23-18-,24-16-
• InChI Key: LMXMVUQKOHQTKA-GKFFAQMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₈O₅
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.35017463 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8771	87.71%
Caco-2	-	0.7565	75.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8176	81.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8209	82.09%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9762	97.62%
P-glycoprotein inhibitior	+	0.7840	78.40%
P-glycoprotein substrate	+	0.5245	52.45%
CYP3A4 substrate	+	0.6581	65.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9032	90.32%
CYP3A4 inhibition	-	0.5117	51.17%
CYP2C9 inhibition	-	0.7873	78.73%
CYP2C19 inhibition	-	0.7406	74.06%
CYP2D6 inhibition	-	0.8678	86.78%
CYP1A2 inhibition	-	0.7022	70.22%
CYP2C8 inhibition	+	0.4727	47.27%
CYP inhibitory promiscuity	-	0.8841	88.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9041	90.41%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9462	94.62%
Skin irritation	-	0.6967	69.67%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8228	82.28%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5191	51.91%
skin sensitisation	-	0.8503	85.03%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7657	76.57%
Acute Oral Toxicity (c)	III	0.5343	53.43%
Estrogen receptor binding	+	0.7464	74.64%
Androgen receptor binding	+	0.6074	60.74%
Thyroid receptor binding	+	0.5407	54.07%
Glucocorticoid receptor binding	+	0.6995	69.95%
Aromatase binding	-	0.4845	48.45%
PPAR gamma	+	0.6729	67.29%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7027	70.27%
Fish aquatic toxicity	+	0.9722	97.22%

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	95.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.37%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	85.36%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.22%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.00%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.93%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.65%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.26%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.64%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.43%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588895
• LOTUS: LTS0126720
• wikiData: Q105154171