Phenelfamycin H

Details

• Internal ID: 1f0b05ab-31d7-40bd-984a-a26bedcd65ac
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[[(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-5,5-dimethyl-4-(2-phenylacetyl)oxyoxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
• InChI: InChI=1S/C65H95NO22/c1-38(58(79-11)39(2)47-33-45(68)46(84-47)27-18-12-13-20-29-52(69)70)24-21-22-30-66-63(74)44(65(75)61(73)62(85-53(71)32-43-25-16-14-17-26-43)64(6,7)51(88-65)28-19-15-23-31-67)37-80-54-35-49(77-9)59(41(4)82-54)87-56-36-50(78-10)60(42(5)83-56)86-55-34-48(76-8)57(72)40(3)81-55/h12-29,39-42,44-51,54-62,67-68,72-73,75H,30-37H2,1-11H3,(H,66,74)(H,69,70)/b13-12+,22-21+,23-15+,27-18+,28-19+,29-20+,38-24+/t39-,40-,41-,42-,44+,45-,46-,47+,48-,49-,50+,51-,54+,55-,56+,57+,58+,59+,60-,61+,62-,65+/m0/s1
• InChI Key: YOXHCTZOURCPOQ-KXTGFZLASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₉₅NO₂₂
• Molecular Weight: 1242.40 g/mol
• Exact Mass: 1241.63457366 g/mol
• Topological Polar Surface Area (TPSA): 305.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 21
• H-Bond Donor: 7
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5355	53.55%
Caco-2	-	0.8607	86.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7382	73.82%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.8171	81.71%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9761	97.61%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.8458	84.58%
CYP3A4 substrate	+	0.7477	74.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.7942	79.42%
CYP2C9 inhibition	-	0.8335	83.35%
CYP2C19 inhibition	-	0.8436	84.36%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.8232	82.32%
CYP2C8 inhibition	+	0.7886	78.86%
CYP inhibitory promiscuity	-	0.8320	83.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5562	55.62%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7576	75.76%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7924	79.24%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8301	83.01%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7502	75.02%
Acute Oral Toxicity (c)	III	0.6091	60.91%
Estrogen receptor binding	+	0.7643	76.43%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.7086	70.86%
Glucocorticoid receptor binding	+	0.8172	81.72%
Aromatase binding	+	0.6279	62.79%
PPAR gamma	+	0.8283	82.83%
Honey bee toxicity	-	0.6095	60.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8859	88.59%

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	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.03%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.33%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.90%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.78%	94.08%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	93.42%	88.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	92.22%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.85%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.68%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.79%	95.89%
CHEMBL5028	O14672	ADAM10	89.53%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.29%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	89.24%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.82%	91.07%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.40%	89.44%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.95%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.97%	94.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.85%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.45%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.30%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.20%	94.62%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	81.16%	98.57%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.06%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587834
• LOTUS: LTS0212018
• wikiData: Q77625016