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(6R)-1,6,7,9,11-pentahydroxy-3-pentyl-5,6-dihydrobenzo[a]tetracene-8,13-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 c7c4d04c-94c8-47ce-a253-7f0fd14f73f1
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name (6R)-1,6,7,9,11-pentahydroxy-3-pentyl-5,6-dihydrobenzo[a]tetracene-8,13-dione
SMILES (Canonical) CCCCCC1=CC2=C(C3=CC4=C(C(=C3C(C2)O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1)O
SMILES (Isomeric) CCCCCC1=CC2=C(C3=CC4=C(C(=C3[C@@H](C2)O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1)O
InChI InChI=1S/C27H24O7/c1-2-3-4-5-12-6-13-8-19(30)22-15(21(13)18(29)7-12)11-17-24(26(22)33)27(34)23-16(25(17)32)9-14(28)10-20(23)31/h6-7,9-11,19,28-31,33H,2-5,8H2,1H3/t19-/m1/s1
InChI Key UYRCIENQUKZJJU-LJQANCHMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H24O7
Molecular Weight 460.50 g/mol
Exact Mass 460.15220310 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6R)-1,6,7,9,11-pentahydroxy-3-pentyl-5,6-dihydrobenzo[a]tetracene-8,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.7858 78.58%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7524 75.24%
OATP2B1 inhibitior + 0.5729 57.29%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6701 67.01%
P-glycoprotein inhibitior - 0.5356 53.56%
P-glycoprotein substrate + 0.5581 55.81%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7712 77.12%
CYP3A4 inhibition + 0.7649 76.49%
CYP2C9 inhibition - 0.7851 78.51%
CYP2C19 inhibition - 0.7634 76.34%
CYP2D6 inhibition - 0.7965 79.65%
CYP1A2 inhibition + 0.6417 64.17%
CYP2C8 inhibition + 0.5458 54.58%
CYP inhibitory promiscuity - 0.6959 69.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8711 87.11%
Carcinogenicity (trinary) Non-required 0.7011 70.11%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.7731 77.31%
Skin irritation - 0.5916 59.16%
Skin corrosion - 0.8258 82.58%
Ames mutagenesis + 0.6774 67.74%
Human Ether-a-go-go-Related Gene inhibition - 0.4277 42.77%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5470 54.70%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6915 69.15%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6173 61.73%
Acute Oral Toxicity (c) III 0.6738 67.38%
Estrogen receptor binding + 0.8415 84.15%
Androgen receptor binding + 0.7421 74.21%
Thyroid receptor binding - 0.5654 56.54%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity - 0.8772 87.72%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7260 72.60%
Fish aquatic toxicity + 0.9965 99.65%

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
CHEMBL2581 P07339 Cathepsin D 99.63% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.17% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.25% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.76% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.08% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 92.99% 92.68%
CHEMBL217 P14416 Dopamine D2 receptor 92.17% 95.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.49% 99.17%
CHEMBL236 P41143 Delta opioid receptor 88.62% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.61% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.86% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.60% 95.56%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.58% 96.12%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.39% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 85.19% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.17% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.41% 96.37%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.21% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL4208 P20618 Proteasome component C5 80.88% 90.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.87% 95.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.18% 99.18%

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 163007883
LOTUS LTS0151038
wikiData Q105281860