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7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-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 f0079e8b-eca4-467b-a98d-1fd49b7d18f4
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)O)O
SMILES (Isomeric) CCC1(CC(C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)O)O
InChI InChI=1S/C32H38O14/c1-4-32(42)10-17(45-18-9-16(35)30(12(3)44-18)46-19-8-15(34)25(36)11(2)43-19)21-24(31(32)41)29(40)22-23(28(21)39)27(38)20-13(26(22)37)6-5-7-14(20)33/h5-7,11-12,15-19,25,30-31,33-36,39-42H,4,8-10H2,1-3H3
InChI Key YCOCCFFCSKXCQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O14
Molecular Weight 646.60 g/mol
Exact Mass 646.22615588 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8014 80.14%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5417 54.17%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.8550 85.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6140 61.40%
P-glycoprotein inhibitior - 0.4577 45.77%
P-glycoprotein substrate + 0.7908 79.08%
CYP3A4 substrate + 0.6770 67.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.8995 89.95%
CYP2C9 inhibition - 0.9512 95.12%
CYP2C19 inhibition - 0.9368 93.68%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.7739 77.39%
CYP2C8 inhibition - 0.7932 79.32%
CYP inhibitory promiscuity - 0.9629 96.29%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6804 68.04%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9182 91.82%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis + 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3815 38.15%
Micronuclear - 0.5741 57.41%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.4035 40.35%
Estrogen receptor binding + 0.8456 84.56%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.5192 51.92%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.7145 71.45%
PPAR gamma + 0.7486 74.86%
Honey bee toxicity - 0.7666 76.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9811 98.11%

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 98.87% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.03% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.89% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 96.59% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.72% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.63% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.36% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.31% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.86% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.61% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.22% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.58% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.31% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.30% 85.11%
CHEMBL3401 O75469 Pregnane X receptor 83.27% 94.73%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.12% 97.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.01% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.86% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.04% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.52% 99.15%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.41% 92.62%

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 162815688
LOTUS LTS0220907
wikiData Q104201572