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Premithramycin A1

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 70b3a649-a642-46a6-a576-490ef2cf3070
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1
InChI Key NROOIKAJMQWERE-NYJNVLOGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28O12
Molecular Weight 544.50 g/mol
Exact Mass 544.15807632 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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C12384
AC1L9F7O
CHEBI:32046
(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
Q27114758
(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

2D Structure

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2D Structure of Premithramycin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8319 83.19%
Caco-2 - 0.8126 81.26%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.4901 49.01%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8249 82.49%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8018 80.18%
P-glycoprotein inhibitior - 0.4858 48.58%
P-glycoprotein substrate + 0.6363 63.63%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8264 82.64%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8277 82.77%
CYP2D6 inhibition - 0.8503 85.03%
CYP1A2 inhibition - 0.6599 65.99%
CYP2C8 inhibition + 0.5838 58.38%
CYP inhibitory promiscuity - 0.8816 88.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5200 52.00%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7297 72.97%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4576 45.76%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8051 80.51%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.3307 33.07%
Estrogen receptor binding + 0.8443 84.43%
Androgen receptor binding + 0.6514 65.14%
Thyroid receptor binding - 0.5192 51.92%
Glucocorticoid receptor binding + 0.7677 76.77%
Aromatase binding + 0.5434 54.34%
PPAR gamma + 0.6179 61.79%
Honey bee toxicity - 0.6578 65.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9587 95.87%

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 99.73% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.15% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.64% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.44% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.53% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.33% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.01% 95.64%
CHEMBL340 P08684 Cytochrome P450 3A4 88.61% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.54% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.22% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.09% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.15% 95.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.11% 94.42%
CHEMBL4208 P20618 Proteasome component C5 84.87% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.73% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.51% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.17% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.00% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 81.75% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.45% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.37% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.07% 96.00%

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 443796
LOTUS LTS0206317
wikiData Q76100285