Deacetylsirodesmin Pl

Details

• Internal ID: 23291f68-8743-4667-ae61-c25a930e04e4
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
• IUPAC Name: (1R,3S,4S,5S,5'R,7R,10R)-3,4-dihydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethylspiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-3',9,13-trione
• InChI: InChI=1S/C18H24N2O7S2/c1-8-14(2,3)10(22)16(27-8)5-9-15(26,11(16)23)6-17-12(24)19(4)18(7-21,29-28-17)13(25)20(9)17/h8-9,11,21,23,26H,5-7H2,1-4H3/t8-,9-,11+,15+,16-,17-,18-/m1/s1
• InChI Key: ODGGLAWTFMFKDG-DKTCTLHISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₇S₂
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.10249346 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.91
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL470102

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6341	63.41%
Caco-2	-	0.7163	71.63%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4716	47.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8171	81.71%
P-glycoprotein inhibitior	-	0.7066	70.66%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6686	66.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8370	83.70%
CYP3A4 inhibition	-	0.7240	72.40%
CYP2C9 inhibition	-	0.7954	79.54%
CYP2C19 inhibition	-	0.7725	77.25%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.8285	82.85%
CYP2C8 inhibition	-	0.8015	80.15%
CYP inhibitory promiscuity	-	0.9516	95.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9537	95.37%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9142	91.42%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6137	61.37%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8364	83.64%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.5556	55.56%
Estrogen receptor binding	+	0.7567	75.67%
Androgen receptor binding	+	0.7665	76.65%
Thyroid receptor binding	+	0.6947	69.47%
Glucocorticoid receptor binding	+	0.5956	59.56%
Aromatase binding	-	0.4850	48.50%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.8440	84.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7898	78.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.97%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.39%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.67%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.42%	97.09%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.03%	98.46%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.93%	95.27%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.73%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.52%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	80.24%	98.59%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.18%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15608380
• LOTUS: LTS0059356
• wikiData: Q105189838