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2-(Hydroxymethyl)-6-[[2-methoxy-1,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-4-yl]methoxy]oxane-3,4,5-triol

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 c7033863-1598-44d3-aeec-b1cde63dd93a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[2-methoxy-1,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-4-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)COC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3C)OC)COC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C30H40O13/c1-12-15-4-5-16-13(2)19(39-3)8-14(11-40-29-27(37)25(35)23(33)20(9-31)42-29)22(16)17(15)6-7-18(12)41-30-28(38)26(36)24(34)21(10-32)43-30/h6-8,20-21,23-38H,4-5,9-11H2,1-3H3
InChI Key GWFQWASPBBNPCY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O13
Molecular Weight 608.60 g/mol
Exact Mass 608.24689133 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.43
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[2-methoxy-1,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-4-yl]methoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6426 64.26%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6298 62.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6487 64.87%
P-glycoprotein inhibitior - 0.4637 46.37%
P-glycoprotein substrate - 0.6721 67.21%
CYP3A4 substrate + 0.6207 62.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7567 75.67%
CYP3A4 inhibition - 0.9816 98.16%
CYP2C9 inhibition - 0.9022 90.22%
CYP2C19 inhibition - 0.8607 86.07%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.7898 78.98%
CYP2C8 inhibition + 0.6328 63.28%
CYP inhibitory promiscuity - 0.9043 90.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7247 72.47%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.8281 82.81%
Skin corrosion - 0.9574 95.74%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7530 75.30%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7124 71.24%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6202 62.02%
Acute Oral Toxicity (c) III 0.6330 63.30%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.5630 56.30%
Thyroid receptor binding - 0.5241 52.41%
Glucocorticoid receptor binding - 0.4769 47.69%
Aromatase binding + 0.5319 53.19%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.8388 83.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7649 76.49%

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 96.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.03% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.69% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.52% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.16% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.43% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.41% 89.62%
CHEMBL1951 P21397 Monoamine oxidase A 88.37% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL4208 P20618 Proteasome component C5 87.23% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.08% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.42% 95.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.94% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.11% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.13% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.20% 97.36%

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.
Juncus effusus

Cross-Links

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PubChem 162965556
LOTUS LTS0194102
wikiData Q105022302