[(2R,4S,16R,18R,30E)-32-oxo-4,18-disulfooxy-2-[(8S)-8-sulfooxynonyl]-1-oxacyclodotriacont-30-en-16-yl] hydrogen sulfate

Details

• Internal ID: b209a1ac-ee83-4702-ad9b-c25bd29d4378
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(2R,4S,16R,18R,30E)-32-oxo-4,18-disulfooxy-2-[(8S)-8-sulfooxynonyl]-1-oxacyclodotriacont-30-en-16-yl] hydrogen sulfate
• SMILES (Canonical): CC(CCCCCCCC1CC(CCCCCCCCCCCC(CC(CCCCCCCCCCCC=CC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
• SMILES (Isomeric): C[C@@H](CCCCCCC[C@@H]1C[C@H](CCCCCCCCCCC[C@H](C[C@@H](CCCCCCCCCCC/C=C/C(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C40H76O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-22-28-36-33-37(56-60(45,46)47)29-23-16-11-7-5-8-12-18-25-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-24-17-10-6-3-2-4-9-13-20-26-32-40(41)54-36/h26,32,35-39H,2-25,27-31,33-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-26+/t35-,36+,37-,38+,39+/m0/s1
• InChI Key: YIIKXRWDWWBASM-GVSLLQDTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₆O₁₈S₄
• Molecular Weight: 973.30 g/mol
• Exact Mass: 972.39145027 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: 11.10
• Atomic LogP (AlogP): 9.33
• H-Bond Acceptor: 14
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6784	67.84%
Caco-2	-	0.8503	85.03%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4530	45.30%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8924	89.24%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9260	92.60%
P-glycoprotein inhibitior	+	0.7348	73.48%
P-glycoprotein substrate	-	0.5438	54.38%
CYP3A4 substrate	+	0.6318	63.18%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.8917	89.17%
CYP3A4 inhibition	-	0.9185	91.85%
CYP2C9 inhibition	-	0.8108	81.08%
CYP2C19 inhibition	-	0.7561	75.61%
CYP2D6 inhibition	-	0.8794	87.94%
CYP1A2 inhibition	-	0.7697	76.97%
CYP2C8 inhibition	-	0.6884	68.84%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5589	55.89%
Carcinogenicity (trinary)	Non-required	0.6441	64.41%
Eye corrosion	-	0.9050	90.50%
Eye irritation	-	0.8950	89.50%
Skin irritation	-	0.7115	71.15%
Skin corrosion	-	0.7541	75.41%
Ames mutagenesis	-	0.6883	68.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.6832	68.32%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6395	63.95%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5418	54.18%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7927	79.27%
Acute Oral Toxicity (c)	III	0.6596	65.96%
Estrogen receptor binding	+	0.7580	75.80%
Androgen receptor binding	-	0.5580	55.80%
Thyroid receptor binding	-	0.5712	57.12%
Glucocorticoid receptor binding	+	0.5977	59.77%
Aromatase binding	+	0.5392	53.92%
PPAR gamma	+	0.6085	60.85%
Honey bee toxicity	-	0.8924	89.24%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	95.62%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.00%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.58%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.39%	90.08%
CHEMBL230	P35354	Cyclooxygenase-2	89.22%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.37%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.45%	93.03%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.79%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	85.41%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.16%	94.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.73%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.50%	89.67%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.04%	99.18%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.95%	97.33%
CHEMBL3524	P56524	Histone deacetylase 4	81.56%	92.97%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.10%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.01%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.86%	89.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.68%	94.66%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.57%	98.57%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.34%	97.23%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.27%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589088
• LOTUS: LTS0149435
• wikiData: Q105348853