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3-acetyl-4a-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

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 1fa60292-a5c7-40a4-adb2-23a3981b6aa9
Taxonomy Benzenoids > Naphthalenes > Naphthols and derivatives
IUPAC Name 3-acetyl-4a-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
SMILES (Canonical) CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC34C(CC5=C(C3=O)C(=C6C(=C5)C=CC=C6O)O)C(C(=O)C(=C4O)C(=O)C)OC)O)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC34C(CC5=C(C3=O)C(=C6C(=C5)C=CC=C6O)O)C(C(=O)C(=C4O)C(=O)C)OC)O)O
InChI InChI=1S/C33H38O14/c1-12(34)23-29(40)30(43-4)17-9-16-8-15-6-5-7-18(35)24(15)28(39)25(16)32(42)33(17,31(23)41)47-22-11-20(27(38)14(3)45-22)46-21-10-19(36)26(37)13(2)44-21/h5-8,13-14,17,19-22,26-27,30,35-39,41H,9-11H2,1-4H3
InChI Key AJWMDBSONSCIBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O14
Molecular Weight 658.60 g/mol
Exact Mass 658.22615588 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-acetyl-4a-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8153 81.53%
Caco-2 - 0.8765 87.65%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.4507 45.07%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8413 84.13%
P-glycoprotein inhibitior + 0.6126 61.26%
P-glycoprotein substrate + 0.7018 70.18%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8950 89.50%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.8494 84.94%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.8015 80.15%
CYP2C8 inhibition + 0.6260 62.60%
CYP inhibitory promiscuity - 0.9285 92.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5139 51.39%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4205 42.05%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8074 80.74%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5182 51.82%
Acute Oral Toxicity (c) I 0.3204 32.04%
Estrogen receptor binding + 0.8836 88.36%
Androgen receptor binding + 0.6896 68.96%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7339 73.39%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.7701 77.01%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9697 96.97%

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 99.67% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.18% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.62% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.30% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.11% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.78% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.43% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 91.73% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.90% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.88% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL2535 P11166 Glucose transporter 87.76% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.57% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.94% 96.39%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.52% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 86.43% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.26% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.07% 97.33%
CHEMBL2056 P21728 Dopamine D1 receptor 83.38% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.73% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.62% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.24% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.26% 97.53%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.93% 91.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.53% 100.00%

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 85384722
LOTUS LTS0201847
wikiData Q104913427