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[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3R)-7,10-diacetyloxy-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-9-yl]oxy]oxan-2-yl]methyl acetate

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 c3795d55-b7e7-4b52-ab94-a26c6a8a58c0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3R)-7,10-diacetyloxy-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-9-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical) CC1C(C2=CC3=CC(=CC(=C3C(=C2C(O1)C)OC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
SMILES (Isomeric) C[C@@H]1C(C2=CC3=CC(=CC(=C3C(=C2C(O1)C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
InChI InChI=1S/C33H38O16/c1-13-26-23(28(40)14(2)42-13)10-21-9-22(43-16(4)35)11-24(27(21)30(26)45-18(6)37)48-33-32(47-20(8)39)31(46-19(7)38)29(44-17(5)36)25(49-33)12-41-15(3)34/h9-11,13-14,25,28-29,31-33,40H,12H2,1-8H3/t13?,14-,25-,28?,29-,31+,32-,33-/m1/s1
InChI Key NJXKGDNOKAFTMD-IAHRQPBNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38O16
Molecular Weight 690.60 g/mol
Exact Mass 690.21598512 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 16
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(3R)-7,10-diacetyloxy-4-hydroxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-9-yl]oxy]oxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9465 94.65%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7649 76.49%
OATP2B1 inhibitior - 0.7089 70.89%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior - 0.3521 35.21%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.8520 85.20%
P-glycoprotein substrate - 0.6451 64.51%
CYP3A4 substrate + 0.6601 66.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9278 92.78%
CYP2C9 inhibition - 0.9032 90.32%
CYP2C19 inhibition - 0.9193 91.93%
CYP2D6 inhibition - 0.9452 94.52%
CYP1A2 inhibition - 0.7494 74.94%
CYP2C8 inhibition + 0.5908 59.08%
CYP inhibitory promiscuity - 0.8455 84.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7037 70.37%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9034 90.34%
Skin irritation - 0.8338 83.38%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis + 0.5486 54.86%
Human Ether-a-go-go-Related Gene inhibition - 0.3966 39.66%
Micronuclear + 0.5192 51.92%
Hepatotoxicity - 0.6417 64.17%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7060 70.60%
Acute Oral Toxicity (c) III 0.5783 57.83%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.7078 70.78%
Thyroid receptor binding + 0.5187 51.87%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.5549 55.49%
PPAR gamma + 0.6891 68.91%
Honey bee toxicity - 0.7095 70.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6104 61.04%
Fish aquatic toxicity + 0.9553 95.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.18% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.56% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 88.42% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.22% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.17% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.62% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.85% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.72% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.93% 96.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.13% 86.92%
CHEMBL4208 P20618 Proteasome component C5 82.25% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.18% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.97% 94.80%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.40% 83.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162820172
LOTUS LTS0233128
wikiData Q105180363