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Uncialamycin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 07fcc04f-8624-4426-947b-72682bf516e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name (1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-(1-hydroxyethyl)-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H17NO6/c1-13(28)25-18-10-4-2-3-5-11-19(30)26(25,33-25)16-12-17(29)20-21(22(16)27-18)24(32)15-9-7-6-8-14(15)23(20)31/h2-3,6-9,12-13,18-19,27-30H,1H3/b3-2-/t13?,18-,19+,25-,26-/m0/s1
InChI Key OBGWIHKWGGEOEV-YFRVKLFPSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C26H17NO6
Molecular Weight 439.40 g/mol
Exact Mass 439.10558726 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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(1S,17S,20Z,24R,26R)-4,24-Dihydroxy-26-(1-hydroxyethyl)-25-oxa-16-azahexacyclo[15.7.2.01,26.02,15.05,14.07,12]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione
(1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-(1-hydroxyethyl)-25-oxa-16-azahexacyclo(15.7.2.01,26.02,15.05,14.07,12)hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione
RefChem:933800
Uncialamycin A
SCHEMBL29350270
CHEBI:199074

2D Structure

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2D Structure of Uncialamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9249 92.49%
Caco-2 - 0.8056 80.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4071 40.71%
OATP2B1 inhibitior + 0.5731 57.31%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9548 95.48%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7525 75.25%
P-glycoprotein inhibitior - 0.5401 54.01%
P-glycoprotein substrate - 0.5484 54.84%
CYP3A4 substrate + 0.6346 63.46%
CYP2C9 substrate - 0.5951 59.51%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.7503 75.03%
CYP2C9 inhibition - 0.6774 67.74%
CYP2C19 inhibition - 0.5563 55.63%
CYP2D6 inhibition - 0.8866 88.66%
CYP1A2 inhibition - 0.6413 64.13%
CYP2C8 inhibition - 0.5806 58.06%
CYP inhibitory promiscuity - 0.5942 59.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5272 52.72%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.7808 78.08%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6480 64.80%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5677 56.77%
skin sensitisation - 0.7961 79.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6035 60.35%
Estrogen receptor binding + 0.7229 72.29%
Androgen receptor binding + 0.7770 77.70%
Thyroid receptor binding + 0.6239 62.39%
Glucocorticoid receptor binding + 0.7439 74.39%
Aromatase binding + 0.6834 68.34%
PPAR gamma + 0.8144 81.44%
Honey bee toxicity - 0.8268 82.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.7849 78.49%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.22% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 93.32% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.59% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.78% 82.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.71% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.34% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.34% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.75% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.60% 85.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.09% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.80% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.65% 85.31%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.65% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.92% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.83% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.31% 90.00%
CHEMBL2535 P11166 Glucose transporter 81.82% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.74% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 81.51% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 81.37% 94.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.38% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 11655073
LOTUS LTS0229710
wikiData Q75064256