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13-Deoxycarminomycin

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 1fd7b024-55b4-4be4-99c2-9225c0d7075c
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)OC5CC(C(C(O5)C)O)N)O
SMILES (Isomeric) CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1
InChI Key UHYFCDBUKBJSFA-JYFLSIMMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H29NO9
Molecular Weight 499.50 g/mol
Exact Mass 499.18423150 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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76034-18-9
13-Deoxocarminomycin
CHEBI:31056
R 20X
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
RefChem:906309
(8S,10S)-10-((3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-8-ethyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-5,12-naphthacenedione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 13-Deoxycarminomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8209 82.09%
Caco-2 - 0.8142 81.42%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Nucleus 0.5542 55.42%
OATP2B1 inhibitior - 0.7373 73.73%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9443 94.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.6905 69.05%
P-glycoprotein inhibitior - 0.6703 67.03%
P-glycoprotein substrate + 0.8844 88.44%
CYP3A4 substrate + 0.6632 66.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8019 80.19%
CYP3A4 inhibition - 0.9026 90.26%
CYP2C9 inhibition - 0.9174 91.74%
CYP2C19 inhibition - 0.8884 88.84%
CYP2D6 inhibition - 0.9361 93.61%
CYP1A2 inhibition + 0.8059 80.59%
CYP2C8 inhibition - 0.8476 84.76%
CYP inhibitory promiscuity - 0.8829 88.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9225 92.25%
Skin irritation - 0.7979 79.79%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis + 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6434 64.34%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8725 87.25%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6596 65.96%
Acute Oral Toxicity (c) I 0.6201 62.01%
Estrogen receptor binding + 0.8847 88.47%
Androgen receptor binding + 0.8064 80.64%
Thyroid receptor binding + 0.5631 56.31%
Glucocorticoid receptor binding + 0.8724 87.24%
Aromatase binding + 0.8298 82.98%
PPAR gamma + 0.8776 87.76%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9352 93.52%

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 99.29% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.40% 97.09%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 97.61% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.38% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 92.10% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.75% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.60% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.13% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.54% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.91% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.54% 92.88%
CHEMBL221 P23219 Cyclooxygenase-1 89.12% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.28% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.15% 92.94%
CHEMBL4208 P20618 Proteasome component C5 84.14% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.69% 94.73%

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 443829
LOTUS LTS0253450
wikiData Q27114107