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9-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

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 d381d392-8d7d-4842-8097-d5e1aca6f15e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 9-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
SMILES (Canonical) CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)OC
SMILES (Isomeric) CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)OC
InChI InChI=1S/C33H42O20/c1-10-3-11-4-12-5-13(46-2)6-14(18(12)23(39)19(11)30(45)48-10)49-32-26(42)25(41)21(37)17(52-32)9-47-31-28(44)29(22(38)16(8-35)50-31)53-33-27(43)24(40)20(36)15(7-34)51-33/h3-6,15-17,20-22,24-29,31-44H,7-9H2,1-2H3/t15-,16-,17-,20-,21-,22-,24+,25+,26-,27-,28-,29+,31-,32-,33+/m1/s1
InChI Key ZSJPHEBFJPZFFH-VFTFBOENSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H42O20
Molecular Weight 758.70 g/mol
Exact Mass 758.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -4.20
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6956 69.56%
Caco-2 - 0.8818 88.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5635 56.35%
OATP2B1 inhibitior - 0.7226 72.26%
OATP1B1 inhibitior + 0.8452 84.52%
OATP1B3 inhibitior + 0.9723 97.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7290 72.90%
P-glycoprotein inhibitior + 0.5792 57.92%
P-glycoprotein substrate - 0.5375 53.75%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.6582 65.82%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9364 93.64%
CYP2C9 inhibition - 0.9521 95.21%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.9313 93.13%
CYP2C8 inhibition + 0.4946 49.46%
CYP inhibitory promiscuity - 0.8225 82.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.8449 84.49%
Skin corrosion - 0.9681 96.81%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7305 73.05%
Micronuclear + 0.5733 57.33%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.9231 92.31%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7651 76.51%
Acute Oral Toxicity (c) III 0.7432 74.32%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.5679 56.79%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.6307 63.07%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.6765 67.65%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4096 40.96%

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 99.22% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.18% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.78% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.88% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.86% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.55% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.24% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.20% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.61% 96.95%
CHEMBL4581 P52732 Kinesin-like protein 1 84.58% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.97% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.21% 94.42%
CHEMBL4208 P20618 Proteasome component C5 83.10% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.37% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.04% 96.21%

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.
Senna tora

Cross-Links

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PubChem 10533146
LOTUS LTS0240871
wikiData Q105382552