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8-(5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

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 8a324b45-d812-4c25-8c67-4733ec1d0bd9
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 8-(5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H34O10/c1-11-7-15-21(13(3)41-11)29(35)23-17(27(15)33)9-19(39-5)25(31(23)37)26-20(40-6)10-18-24(32(26)38)30(36)22-14(4)42-12(2)8-16(22)28(18)34/h9-15,21,27,33,37-38H,7-8H2,1-6H3
InChI Key JXWZQRJTHYTTLB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34O10
Molecular Weight 578.60 g/mol
Exact Mass 578.21519728 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(5,9-dihydroxy-7-methoxy-1,3-dimethyl-10-oxo-1,3,4,4a,5,10a-hexahydrobenzo[g]isochromen-8-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.7866 78.66%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8089 80.89%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6522 65.22%
P-glycoprotein inhibitior + 0.7126 71.26%
P-glycoprotein substrate - 0.5342 53.42%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 0.7917 79.17%
CYP2D6 substrate - 0.8226 82.26%
CYP3A4 inhibition - 0.7423 74.23%
CYP2C9 inhibition + 0.6350 63.50%
CYP2C19 inhibition - 0.5345 53.45%
CYP2D6 inhibition - 0.8807 88.07%
CYP1A2 inhibition - 0.5783 57.83%
CYP2C8 inhibition - 0.5653 56.53%
CYP inhibitory promiscuity + 0.5728 57.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9413 94.13%
Carcinogenicity (trinary) Non-required 0.4685 46.85%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8826 88.26%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6968 69.68%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5071 50.71%
Acute Oral Toxicity (c) I 0.3520 35.20%
Estrogen receptor binding + 0.8033 80.33%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding + 0.5273 52.73%
Glucocorticoid receptor binding + 0.8206 82.06%
Aromatase binding + 0.5786 57.86%
PPAR gamma + 0.6291 62.91%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9839 98.39%

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 98.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.71% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.72% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.90% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.30% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.20% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.85% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.77% 92.94%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.74% 96.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.10% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.04% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.65% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.42% 95.93%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.42% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.03% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 83.41% 91.49%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.28% 98.46%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.15% 82.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.82% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.67% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.61% 99.17%
CHEMBL2535 P11166 Glucose transporter 81.56% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.49% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.03% 89.50%

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 85277971
LOTUS LTS0120926
wikiData Q105136843