Quadoctomycin

Details

• Internal ID: 6746f475-6e2e-4275-8004-bbfef981a2a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (13E,17E,21E,29E)-48-(10-amino-7-hydroxy-4-methyldecan-2-yl)-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,11,15,17,19,21,25,31,33,39,41,47-dodecamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one
• InChI: InChI=1S/C76H141NO23/c1-40(25-28-54(79)22-19-31-77)32-48(9)75-53(14)62(87)38-57(82)37-61(86)51(12)70(93)50(11)59(84)35-55(80)29-26-43(4)66(89)44(5)27-30-56(81)36-60(85)52(13)71(94)63(98-76-74(97)73(96)72(95)64(39-78)99-76)34-47(8)68(91)46(7)33-45(6)67(90)41(2)20-18-21-42(3)69(92)49(10)58(83)23-16-15-17-24-65(88)100-75/h18,20,27,30,33-34,40-44,46,48-64,66-76,78-87,89-97H,15-17,19,21-26,28-29,31-32,35-39,77H2,1-14H3/b20-18+,30-27+,45-33+,47-34+/t40?,41?,42?,43?,44?,46?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64-,66?,67?,68?,69?,70?,71?,72-,73+,74+,75?,76+/m1/s1
• InChI Key: LVXXWCVYTWFCIQ-BASVAUSJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₄₁NO₂₃
• Molecular Weight: 1436.90 g/mol
• Exact Mass: 1435.98943974 g/mol
• Topological Polar Surface Area (TPSA): 455.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 24
• H-Bond Donor: 20
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7099	70.99%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6203	62.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8012	80.12%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9685	96.85%
P-glycoprotein inhibitior	+	0.7408	74.08%
P-glycoprotein substrate	+	0.7964	79.64%
CYP3A4 substrate	+	0.7438	74.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	-	0.9146	91.46%
CYP2C9 inhibition	-	0.9117	91.17%
CYP2C19 inhibition	-	0.8681	86.81%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.8421	84.21%
CYP2C8 inhibition	+	0.7950	79.50%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6469	64.69%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7161	71.61%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7790	77.90%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.9188	91.88%
Acute Oral Toxicity (c)	III	0.6747	67.47%
Estrogen receptor binding	+	0.7870	78.70%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.6663	66.63%
Glucocorticoid receptor binding	+	0.7862	78.62%
Aromatase binding	+	0.5624	56.24%
PPAR gamma	+	0.8254	82.54%
Honey bee toxicity	-	0.6549	65.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5199	51.99%

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4581	P52732	Kinesin-like protein 1	96.28%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.70%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.67%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.90%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.27%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.45%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.89%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	89.68%	95.52%
CHEMBL2514	O95665	Neurotensin receptor 2	89.29%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.55%	97.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.23%	96.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.11%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.81%	99.15%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.40%	96.61%
CHEMBL249	P25103	Neurokinin 1 receptor	84.88%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.60%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	82.84%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.80%	100.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.71%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.53%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.37%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.72%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.70%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.67%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589494
• LOTUS: LTS0272927
• wikiData: Q105158124