Tetrocarcin P

Details

• Internal ID: 2a19f375-6662-46a3-9a4d-8b76e8270e11
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-9-[(2R,4S,5R,6R)-4-amino-5-(methoxycarbonylamino)-4,6-dimethyloxan-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-17-yl]oxy]-4-[(2S,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C61H88N2O20/c1-27-13-16-42(79-48-25-59(10,62)54(34(8)77-48)63-58(72)73-12)28(2)20-39-40(66)21-36(26-64)24-61(39)56(70)49(57(71)83-61)55(69)60(11)38(27)15-14-37-50(60)29(3)19-30(4)52(37)82-47-23-44(53(33(7)76-47)78-35(9)65)81-45-18-17-43(31(5)74-45)80-46-22-41(67)51(68)32(6)75-46/h13-15,20-21,26,29-34,37-48,50-54,66-69H,16-19,22-25,62H2,1-12H3,(H,63,72)/b27-13+,28-20?,55-49?/t29-,30-,31-,32-,33-,34+,37-,38-,39+,40-,41+,42-,43+,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,59-,60+,61-/m0/s1
• InChI Key: MCXFAZYFWVGPTC-PVKZRPDYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₈N₂O₂₀
• Molecular Weight: 1169.40 g/mol
• Exact Mass: 1168.59304320 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 21
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9117	91.17%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4738	47.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7976	79.76%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8822	88.22%
BSEP inhibitior	+	0.9659	96.59%
P-glycoprotein inhibitior	+	0.7464	74.64%
P-glycoprotein substrate	+	0.8420	84.20%
CYP3A4 substrate	+	0.7606	76.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8674	86.74%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.8051	80.51%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.7807	78.07%
CYP2C8 inhibition	+	0.8208	82.08%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4637	46.37%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9130	91.30%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7088	70.88%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6668	66.68%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5876	58.76%
Acute Oral Toxicity (c)	III	0.4669	46.69%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.7619	76.19%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.7827	78.27%
Aromatase binding	+	0.6281	62.81%
PPAR gamma	+	0.8280	82.80%
Honey bee toxicity	-	0.5945	59.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9098	90.98%

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	99.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.97%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.96%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.77%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.53%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.51%	89.00%
CHEMBL5028	O14672	ADAM10	90.46%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.16%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.82%	94.08%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.74%	97.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.73%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.72%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.03%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	86.85%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.47%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.88%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.67%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.59%	97.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.83%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.83%	90.93%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.54%	89.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.44%	97.53%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.43%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.91%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.56%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.52%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.72%	94.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.23%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589724
• LOTUS: LTS0207205
• wikiData: Q105161514