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2-Demethylsteffimycin D

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 5f5ed137-8a89-4d36-880c-efc8d418f981
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H30O12/c1-9-18(30)22(34)24(36-3)26(38-9)39-23-15-10(8-27(2,35)25(23)37-4)5-12-17(20(15)32)21(33)16-13(19(12)31)6-11(28)7-14(16)29/h5-7,9,18,22-26,28-30,32,34-35H,8H2,1-4H3
InChI Key MGNUINXAJYRUGK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O12
Molecular Weight 546.50 g/mol
Exact Mass 546.17372639 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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132354-18-8
7-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-2,4,6,9-tetrahydroxy-8-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
10-((6-Deoxy-2-O-methyl-alpha-L-mannopyranosyl)oxy)-7,8,9,10-tetrahydro-1,3,8,11-tetrahydroxy-9-methoxy-8-methyl-5,12-naphthacenedione
5,12-Naphthacenedione, 10-((6-deoxy-2-O-methyl-alpha-L-mannopyranosyl)oxy)-7,8,9,10-tetrahydro-1,3,8,11-tetrahydroxy-9-methoxy-8-methyl-
DTXSID40927641
3,8,10,12-Tetrahydroxy-2-methoxy-3-methyl-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 6-deoxy-2-O-methylhexopyranoside

2D Structure

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2D Structure of 2-Demethylsteffimycin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6503 65.03%
Caco-2 - 0.8056 80.56%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4183 41.83%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8664 86.64%
OATP1B3 inhibitior + 0.9575 95.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6969 69.69%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5051 50.51%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.7596 75.96%
CYP2C9 inhibition - 0.9664 96.64%
CYP2C19 inhibition - 0.9620 96.20%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition - 0.5331 53.31%
CYP2C8 inhibition + 0.5222 52.22%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5649 56.49%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8983 89.83%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis + 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6716 67.16%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7485 74.85%
Acute Oral Toxicity (c) III 0.4581 45.81%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.6062 60.62%
Thyroid receptor binding + 0.5694 56.94%
Glucocorticoid receptor binding + 0.7512 75.12%
Aromatase binding + 0.7055 70.55%
PPAR gamma + 0.8080 80.80%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9230 92.30%

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%
CHEMBL1951 P21397 Monoamine oxidase A 98.79% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.36% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.68% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.29% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.28% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.03% 94.00%
CHEMBL4208 P20618 Proteasome component C5 92.50% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.40% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.60% 96.21%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.09% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.98% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.51% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 88.30% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.95% 100.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 86.52% 95.53%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.11% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.11% 99.15%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.09% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.75% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.61% 97.36%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.04% 94.42%

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 3081790
LOTUS LTS0004252
wikiData Q77376624