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1,5,6-trimethoxy-9-phenyl-7-[1,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-2-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 c91c5c6d-92fc-439f-ab16-42c42eeba9b7
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 1,5,6-trimethoxy-9-phenyl-7-[1,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-2-yl]-2,3-dihydro-1H-phenalene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H44O7/c1-46-29-18-13-26(14-19-29)36-41(45(52-7)43-34(49-4)21-16-27-15-20-33(48-3)42(36)37(27)43)31-24-30(25-11-9-8-10-12-25)39-32(47-2)22-17-28-23-35(50-5)44(51-6)40(31)38(28)39/h8-14,16,18-19,21,23-24,32-33H,15,17,20,22H2,1-7H3
InChI Key DVNZNQYEWKKXOM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H44O7
Molecular Weight 696.80 g/mol
Exact Mass 696.30870374 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 9.30
Atomic LogP (AlogP) 10.30
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,5,6-trimethoxy-9-phenyl-7-[1,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-2-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 + 0.9966 99.66%
Caco-2 + 0.5712 57.12%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7276 72.76%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.9038 90.38%
OATP1B3 inhibitior + 0.9619 96.19%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9635 96.35%
P-glycoprotein substrate - 0.5123 51.23%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate + 0.5732 57.32%
CYP3A4 inhibition - 0.6856 68.56%
CYP2C9 inhibition - 0.8356 83.56%
CYP2C19 inhibition - 0.6353 63.53%
CYP2D6 inhibition - 0.9641 96.41%
CYP1A2 inhibition + 0.7579 75.79%
CYP2C8 inhibition + 0.8759 87.59%
CYP inhibitory promiscuity + 0.5106 51.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8020 80.20%
Carcinogenicity (trinary) Non-required 0.5232 52.32%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.7320 73.20%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9808 98.08%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6415 64.15%
skin sensitisation - 0.9017 90.17%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7844 78.44%
Acute Oral Toxicity (c) III 0.6564 65.64%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.9086 90.86%
Thyroid receptor binding + 0.7609 76.09%
Glucocorticoid receptor binding + 0.8883 88.83%
Aromatase binding + 0.5886 58.86%
PPAR gamma + 0.6711 67.11%
Honey bee toxicity - 0.7682 76.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.9522 95.22%

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
CHEMBL240 Q12809 HERG 98.32% 89.76%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 96.64% 91.79%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 96.09% 96.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.93% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.47% 95.56%
CHEMBL5747 Q92793 CREB-binding protein 94.92% 95.12%
CHEMBL4302 P08183 P-glycoprotein 1 94.44% 92.98%
CHEMBL1907 P15144 Aminopeptidase N 93.63% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.05% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.97% 93.99%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 90.68% 94.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.30% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.44% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.34% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.17% 99.17%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.95% 95.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.77% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.64% 94.00%
CHEMBL3438 Q05513 Protein kinase C zeta 85.33% 88.48%
CHEMBL2056 P21728 Dopamine D1 receptor 84.57% 91.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.53% 100.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.36% 97.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.05% 95.50%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.04% 92.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.94% 96.67%
CHEMBL4208 P20618 Proteasome component C5 81.59% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.36% 89.00%

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 21726996
LOTUS LTS0043812
wikiData Q104990244