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1,6,8-trimethoxy-9-(4-methoxyphenyl)-7-[2,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene

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 4e92517f-644e-4ae6-9d9f-5324ae7bfd93
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 1,6,8-trimethoxy-9-(4-methoxyphenyl)-7-[2,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H46O8/c1-47-29-17-9-27(10-18-29)37-39-31(49-3)21-13-25-15-23-33(51-5)41(35(25)39)43(45(37)53-7)44-42-34(52-6)24-16-26-14-22-32(50-4)40(36(26)42)38(46(44)54-8)28-11-19-30(48-2)20-12-28/h9-12,15-20,23-24,31-32H,13-14,21-22H2,1-8H3
InChI Key ZZOOPDZXZOMMBA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H46O8
Molecular Weight 726.80 g/mol
Exact Mass 726.31926842 g/mol
Topological Polar Surface Area (TPSA) 73.80 Ų
XlogP 9.30
Atomic LogP (AlogP) 10.31
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,6,8-trimethoxy-9-(4-methoxyphenyl)-7-[2,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5726 57.26%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7662 76.62%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9355 93.55%
OATP1B3 inhibitior + 0.9645 96.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9973 99.73%
P-glycoprotein inhibitior + 0.9570 95.70%
P-glycoprotein substrate - 0.7125 71.25%
CYP3A4 substrate + 0.6119 61.19%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate + 0.5732 57.32%
CYP3A4 inhibition - 0.5851 58.51%
CYP2C9 inhibition - 0.7422 74.22%
CYP2C19 inhibition - 0.6262 62.62%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition + 0.7781 77.81%
CYP2C8 inhibition + 0.7284 72.84%
CYP inhibitory promiscuity + 0.5714 57.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7542 75.42%
Carcinogenicity (trinary) Non-required 0.5303 53.03%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7606 76.06%
Skin corrosion - 0.9688 96.88%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9720 97.20%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6415 64.15%
skin sensitisation - 0.9288 92.88%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7544 75.44%
Acute Oral Toxicity (c) III 0.6844 68.44%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.8829 88.29%
Thyroid receptor binding + 0.6790 67.90%
Glucocorticoid receptor binding + 0.8765 87.65%
Aromatase binding + 0.6116 61.16%
PPAR gamma + 0.6279 62.79%
Honey bee toxicity - 0.8883 88.83%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9704 97.04%

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
CHEMBL240 Q12809 HERG 98.47% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL1907 P15144 Aminopeptidase N 93.42% 93.31%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.32% 91.79%
CHEMBL5747 Q92793 CREB-binding protein 92.18% 95.12%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.72% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.34% 97.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 89.87% 94.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.58% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.04% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.38% 93.99%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.36% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.95% 92.94%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.51% 92.68%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.06% 92.62%
CHEMBL4208 P20618 Proteasome component C5 83.21% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.82% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 82.68% 88.48%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.04% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.95% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.92% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 81.76% 92.98%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.61% 99.18%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.51% 99.17%
CHEMBL2056 P21728 Dopamine D1 receptor 80.20% 91.00%

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 21726995
LOTUS LTS0129482
wikiData Q105386957