Tetrocarcin E1

Details

• Internal ID: 9f069f41-d90d-45e4-aac0-5871d83479b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2S,3R,4R,6R)-6-[[(5S,6R,9S,11Z,13S,16S,18S,20S,21R,22S)-3-formyl-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-hydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)OC(=O)C)O)C
• SMILES (Isomeric): C[C@H]1C[C@@H](C([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\C[C@@H](C(=C[C@@H]4[C@H](C=C(CC45C(=O)C(=C3O)C(=O)O5)C=O)O)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C)O)C
• InChI: InChI=1S/C49H66N2O17/c1-22-11-14-35(66-37-20-47(8,51(60)61)42(27(6)64-37)50-46(59)62-10)23(2)16-32-33(54)17-29(21-52)19-49(32)44(57)38(45(58)68-49)43(56)48(9)31(22)13-12-30-39(48)24(3)15-25(4)40(30)67-36-18-34(55)41(26(5)63-36)65-28(7)53/h11-13,16-17,21,24-27,30-37,39-42,54-56H,14-15,18-20H2,1-10H3,(H,50,59)/b22-11-,23-16?,43-38?/t24-,25-,26-,27+,30-,31-,32+,33-,34+,35-,36-,37-,39+,40?,41-,42-,47-,48+,49?/m0/s1
• InChI Key: UPGCLGGUWMZOEW-CRLATIJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₆N₂O₁₇
• Molecular Weight: 955.00 g/mol
• Exact Mass: 954.43614864 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 17
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9381	93.81%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3470	34.70%
OATP2B1 inhibitior	-	0.7293	72.93%
OATP1B1 inhibitior	+	0.7873	78.73%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9573	95.73%
P-glycoprotein inhibitior	+	0.7554	75.54%
P-glycoprotein substrate	+	0.8315	83.15%
CYP3A4 substrate	+	0.7594	75.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.5970	59.70%
CYP2C9 inhibition	-	0.6637	66.37%
CYP2C19 inhibition	-	0.6215	62.15%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	-	0.6906	69.06%
CYP2C8 inhibition	+	0.7994	79.94%
CYP inhibitory promiscuity	-	0.6469	64.69%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Danger	0.4604	46.04%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.9034	90.34%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7026	70.26%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6793	67.93%
skin sensitisation	-	0.8287	82.87%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.6525	65.25%
Acute Oral Toxicity (c)	III	0.5340	53.40%
Estrogen receptor binding	+	0.8155	81.55%
Androgen receptor binding	+	0.7538	75.38%
Thyroid receptor binding	+	0.6286	62.86%
Glucocorticoid receptor binding	+	0.7675	76.75%
Aromatase binding	+	0.6507	65.07%
PPAR gamma	+	0.8065	80.65%
Honey bee toxicity	-	0.5774	57.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9754	97.54%

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	99.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.80%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.02%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.01%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	91.49%	91.19%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.44%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.20%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.95%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	90.48%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.55%	85.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.43%	92.88%
CHEMBL5028	O14672	ADAM10	87.52%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.88%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.76%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.73%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.72%	97.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.24%	95.58%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.15%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.93%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.80%	99.15%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.28%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.09%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.47%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.44%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.00%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589320
• LOTUS: LTS0048833
• wikiData: Q105276778