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9-[6-[[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 13716881-002d-4072-81e7-bd31e70b93de
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 9-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)OC
SMILES (Isomeric) 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)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)OC
InChI InChI=1S/C39H52O25/c1-11-3-12-4-13-5-14(55-2)6-15(20(13)26(46)21(12)35(54)58-11)59-38-31(51)28(48)23(43)18(62-38)10-57-37-33(53)34(25(45)17(8-41)61-37)64-39-32(52)29(49)24(44)19(63-39)9-56-36-30(50)27(47)22(42)16(7-40)60-36/h3-6,16-19,22-25,27-34,36-53H,7-10H2,1-2H3
InChI Key VHWFKCUSOFJPLV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O25
Molecular Weight 920.80 g/mol
Exact Mass 920.27976714 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -6.38
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[6-[[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 - 0.8706 87.06%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5635 56.35%
OATP2B1 inhibitior - 0.8640 86.40%
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 + 0.8840 88.40%
P-glycoprotein inhibitior + 0.7018 70.18%
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 + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6598 65.98%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9042 90.42%
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 + 0.7758 77.58%
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 + 0.8060 80.60%
Androgen receptor binding + 0.6200 62.00%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.6475 64.75%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.8000 80.00%
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 obtusifolia

Cross-Links

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PubChem 85118539
LOTUS LTS0035549
wikiData Q105286657