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CID 101532654

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 6dc934ef-e625-48de-b973-bf37914f8b1d
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H58O18/c1-22-30(50)9-13-37(60-22)64-33-11-15-38(62-24(33)3)65-34-12-16-40(63-25(34)4)67-47(6)20-36(53)49(58)42-29(17-18-48(49,57)21-47)44(55)41-28(45(42)56)8-7-27(43(41)54)35-19-32(52)46(26(5)59-35)66-39-14-10-31(51)23(2)61-39/h7-10,13-14,17-18,22-26,32-35,37-40,46,52,54,57-58H,11-12,15-16,19-21H2,1-6H3/t22-,23-,24-,25-,26+,32+,33-,34-,35+,37-,38-,39-,40-,46+,47-,48-,49-/m0/s1
InChI Key UKWGAYLBMIKNLS-XURVNGJNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C49H58O18
Molecular Weight 935.00 g/mol
Exact Mass 934.36231500 g/mol
Topological Polar Surface Area (TPSA) 249.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 101532654

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9659 96.59%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7890 78.90%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior - 0.2746 27.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9783 97.83%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.7826 78.26%
CYP3A4 substrate + 0.7455 74.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8719 87.19%
CYP3A4 inhibition - 0.8817 88.17%
CYP2C9 inhibition - 0.8078 80.78%
CYP2C19 inhibition - 0.8323 83.23%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7137 71.37%
CYP2C8 inhibition + 0.6998 69.98%
CYP inhibitory promiscuity - 0.9388 93.88%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.6269 62.69%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis + 0.5646 56.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7400 74.00%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.5354 53.54%
skin sensitisation - 0.8425 84.25%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5750 57.50%
Acute Oral Toxicity (c) I 0.4742 47.42%
Estrogen receptor binding + 0.8285 82.85%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.5842 58.42%
Glucocorticoid receptor binding + 0.7780 77.80%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.7152 71.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9924 99.24%

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 98.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 95.66% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.56% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.10% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.50% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.83% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.58% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.81% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.76% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.33% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.15% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.69% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.77% 85.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 89.81% 96.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.77% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.54% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.53% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.56% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.55% 93.04%
CHEMBL301 P24941 Cyclin-dependent kinase 2 86.28% 91.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.24% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.10% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.48% 94.45%
CHEMBL240 Q12809 HERG 84.13% 89.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.92% 95.64%
CHEMBL1902 P62942 FK506-binding protein 1A 81.88% 97.05%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.15% 82.67%
CHEMBL259 P32245 Melanocortin receptor 4 80.57% 95.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101532654
LOTUS LTS0063463
wikiData Q77382293