Tetrocarcin Q

Details

• Internal ID: 56863194-b6ff-44ba-8d7f-674fe5a80dec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: methyl (2S,3R,4S,6R)-6-[[(1S,5S,6R,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-17-[(2R,4R,5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2S,5R,6S)-5-[(2R,4R,5R,6S)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-formyl-5,23-dihydroxy-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-9-yl]oxy]-3-amino-4-methyl-4-nitrooxane-2-carboxylate
• 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(=O)OC)N)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)COC(=O)C)OC(=O)C)OC8CCC(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)C)O)O)C
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]([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(C[C@@]45C(=O)C(=C3O)C(=O)O5)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C(=O)OC)N)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)COC(=O)C)OC(=O)C)O[C@H]8CC[C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)O[C@H]1CC[C@H]([C@@H](O1)C)O)O)C
• InChI: InChI=1S/C68H96N2O26/c1-30-13-17-46(89-54-27-66(10,70(81)82)61(69)60(95-54)65(80)83-12)31(2)22-42-44(75)23-39(28-71)26-68(42)63(78)55(64(79)96-68)62(77)67(11)41(30)15-14-40-56(67)32(3)21-33(4)57(40)94-53-25-48(59(88-38(9)73)49(92-53)29-84-37(8)72)91-50-20-18-47(35(6)86-50)90-52-24-45(76)58(36(7)87-52)93-51-19-16-43(74)34(5)85-51/h13-15,22-23,28,32-36,40-54,56-61,74-77H,16-21,24-27,29,69H2,1-12H3/b30-13+,31-22+,62-55?/t32-,33-,34-,35-,36-,40-,41-,42+,43+,44-,45+,46-,47+,48+,49-,50-,51-,52+,53-,54+,56+,57-,58-,59+,60-,61-,66-,67+,68-/m0/s1
• InChI Key: VUZHLTGUMWTVAC-UZJKIIKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₉₆N₂O₂₆
• Molecular Weight: 1357.50 g/mol
• Exact Mass: 1356.62513117 g/mol
• Topological Polar Surface Area (TPSA): 384.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.66
• H-Bond Acceptor: 27
• H-Bond Donor: 5
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8410	84.10%
Caco-2	-	0.8585	85.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3830	38.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7919	79.19%
OATP1B3 inhibitior	+	0.9315	93.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9711	97.11%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.8482	84.82%
CYP3A4 substrate	+	0.7640	76.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.7362	73.62%
CYP2C9 inhibition	-	0.6323	63.23%
CYP2C19 inhibition	-	0.6004	60.04%
CYP2D6 inhibition	-	0.8204	82.04%
CYP1A2 inhibition	-	0.6636	66.36%
CYP2C8 inhibition	+	0.8582	85.82%
CYP inhibitory promiscuity	-	0.6614	66.14%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Danger	0.4597	45.97%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.7460	74.60%
Skin corrosion	-	0.9160	91.60%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7273	72.73%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6668	66.68%
skin sensitisation	-	0.8287	82.87%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7252	72.52%
Acute Oral Toxicity (c)	III	0.5697	56.97%
Estrogen receptor binding	+	0.6732	67.32%
Androgen receptor binding	+	0.7667	76.67%
Thyroid receptor binding	+	0.6896	68.96%
Glucocorticoid receptor binding	+	0.8176	81.76%
Aromatase binding	+	0.7019	70.19%
PPAR gamma	+	0.8285	82.85%
Honey bee toxicity	-	0.5912	59.12%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5449	54.49%
Fish aquatic toxicity	+	0.8968	89.68%

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	99.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.53%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.11%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.66%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.25%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	94.92%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.93%	96.77%
CHEMBL5028	O14672	ADAM10	88.56%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.40%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.84%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.99%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.33%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.09%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.71%	96.95%
CHEMBL4208	P20618	Proteasome component C5	84.39%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.12%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.99%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	82.29%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.60%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.56%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.51%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.73%	89.50%
CHEMBL1871	P10275	Androgen Receptor	80.41%	96.43%

Plants that contains it

• Salvia sclarea

Cross-Links

• PubChem: 139590583
• LOTUS: LTS0271826
• wikiData: Q105205610