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[(3S,4S)-6-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] 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 609f9788-276d-4e0b-b232-cb6aa255711d
Taxonomy Lignans, neolignans and related compounds > Arylnaphthalene lignans
IUPAC Name [(3S,4S)-6-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
SMILES (Canonical) CC1C(C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)O)C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)O)OC(=O)C
SMILES (Isomeric) C[C@H]1[C@H](C2=C(CO1)C(=C3C(=C2)C(=C(C=C3OC)O)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)O)OC(=O)C
InChI InChI=1S/C35H36O12/c1-14-34(46-16(3)36)19-10-21-27(24(38)11-26(43-7)29(21)32(39)22(19)12-44-14)30-20-8-18(41-5)9-25(42-6)28(20)33(40)23-13-45-15(2)35(31(23)30)47-17(4)37/h8-11,14-15,34-35,38-40H,12-13H2,1-7H3/t14-,15-,34+,35+/m0/s1
InChI Key IZLFEUFLSMAFJZ-GRHZFMAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36O12
Molecular Weight 648.70 g/mol
Exact Mass 648.22067658 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S)-6-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9350 93.50%
Caco-2 - 0.7470 74.70%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7112 71.12%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8668 86.68%
OATP1B3 inhibitior + 0.8804 88.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9261 92.61%
P-glycoprotein inhibitior + 0.8270 82.70%
P-glycoprotein substrate + 0.5353 53.53%
CYP3A4 substrate + 0.6620 66.20%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7790 77.90%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.7531 75.31%
CYP2C19 inhibition - 0.8454 84.54%
CYP2D6 inhibition - 0.9711 97.11%
CYP1A2 inhibition - 0.8929 89.29%
CYP2C8 inhibition + 0.6001 60.01%
CYP inhibitory promiscuity - 0.8430 84.30%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6758 67.58%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.8338 83.38%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis + 0.6163 61.63%
Human Ether-a-go-go-Related Gene inhibition - 0.3802 38.02%
Micronuclear + 0.6374 63.74%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9164 91.64%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8402 84.02%
Acute Oral Toxicity (c) III 0.6867 68.67%
Estrogen receptor binding + 0.7997 79.97%
Androgen receptor binding + 0.6718 67.18%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.8325 83.25%
Aromatase binding + 0.6211 62.11%
PPAR gamma + 0.6455 64.55%
Honey bee toxicity - 0.7259 72.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5196 51.96%
Fish aquatic toxicity + 0.9622 96.22%

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 99.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.83% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.33% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.20% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.44% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.87% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.83% 91.19%
CHEMBL2581 P07339 Cathepsin D 87.34% 98.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.29% 97.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.02% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.66% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.46% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.13% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.79% 93.99%

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 139590328
LOTUS LTS0181239
wikiData Q105123281