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1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-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 c19fb9c9-09b8-42d0-9345-b1bc25d79f2f
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O14/c1-37-8-14-16(7-13-18(26(14)38-2)20(31)12-6-4-3-5-11(12)19(13)30)41-28-25(36)23(34)22(33)17(42-28)10-40-27-24(35)21(32)15(29)9-39-27/h3-7,15,17,21-25,27-29,32-36H,8-10H2,1-2H3/t15-,17-,21-,22-,23+,24-,25-,27-,28-/m1/s1
InChI Key NUEGCZCBUUHEIJ-HMVRMAETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O14
Molecular Weight 592.50 g/mol
Exact Mass 592.17920569 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -1.74
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-methoxy-2-(methoxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5444 54.44%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5610 56.10%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6822 68.22%
P-glycoprotein inhibitior - 0.5218 52.18%
P-glycoprotein substrate - 0.6087 60.87%
CYP3A4 substrate + 0.6517 65.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8098 80.98%
CYP3A4 inhibition - 0.8766 87.66%
CYP2C9 inhibition - 0.9157 91.57%
CYP2C19 inhibition - 0.9157 91.57%
CYP2D6 inhibition - 0.9249 92.49%
CYP1A2 inhibition - 0.7824 78.24%
CYP2C8 inhibition + 0.4676 46.76%
CYP inhibitory promiscuity - 0.9688 96.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6813 68.13%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.8433 84.33%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis + 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7432 74.32%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.7507 75.07%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8546 85.46%
Acute Oral Toxicity (c) III 0.6236 62.36%
Estrogen receptor binding + 0.8421 84.21%
Androgen receptor binding - 0.4876 48.76%
Thyroid receptor binding - 0.5506 55.06%
Glucocorticoid receptor binding + 0.6073 60.73%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7433 74.33%
Honey bee toxicity - 0.7617 76.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6149 61.49%
Fish aquatic toxicity + 0.9080 90.80%

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 98.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 98.41% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.74% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.50% 95.56%
CHEMBL2535 P11166 Glucose transporter 90.90% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.32% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.68% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.49% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.20% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.33% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.18% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.04% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 86.67% 94.73%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.35% 95.83%
CHEMBL1951 P21397 Monoamine oxidase A 86.35% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.60% 99.23%
CHEMBL220 P22303 Acetylcholinesterase 84.89% 94.45%
CHEMBL4208 P20618 Proteasome component C5 82.72% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.55% 82.69%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.73% 96.67%

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.
Lasianthus acuminatissimus

Cross-Links

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PubChem 163089785
LOTUS LTS0144730
wikiData Q105185833