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(1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-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 dd3c6911-cbb8-4335-b13d-922f457f684f
Taxonomy Benzenoids > Naphthalenes > Phenylnaphthalenes
IUPAC Name (1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-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/C46H46O8/c1-47-29-17-9-25(10-18-29)37-39-31(49-3)21-13-27-15-23-33(51-5)41(35(27)39)45(53-7)43(37)44-38(26-11-19-30(48-2)20-12-26)40-32(50-4)22-14-28-16-24-34(52-6)42(36(28)40)46(44)54-8/h9-12,15-20,23-24,31-32H,13-14,21-22H2,1-8H3/t31-,32+
InChI Key CDRLSKPOGDTLPE-MEKGRNQZSA-N
Popularity 2 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 (1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-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 + 1.0000 100.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7389 73.89%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9340 93.40%
OATP1B3 inhibitior + 0.9687 96.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.9538 95.38%
P-glycoprotein substrate - 0.7365 73.65%
CYP3A4 substrate + 0.6117 61.17%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate + 0.5732 57.32%
CYP3A4 inhibition - 0.6968 69.68%
CYP2C9 inhibition - 0.8060 80.60%
CYP2C19 inhibition - 0.6525 65.25%
CYP2D6 inhibition - 0.9594 95.94%
CYP1A2 inhibition + 0.8104 81.04%
CYP2C8 inhibition + 0.7533 75.33%
CYP inhibitory promiscuity + 0.5822 58.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7542 75.42%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9188 91.88%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9669 96.69%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6290 62.90%
skin sensitisation - 0.9230 92.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7839 78.39%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding + 0.7427 74.27%
Androgen receptor binding + 0.8829 88.29%
Thyroid receptor binding + 0.7000 70.00%
Glucocorticoid receptor binding + 0.8761 87.61%
Aromatase binding + 0.5424 54.24%
PPAR gamma + 0.5697 56.97%
Honey bee toxicity - 0.8590 85.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.8000 80.00%
Fish aquatic toxicity + 0.9660 96.60%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.50% 91.79%
CHEMBL5747 Q92793 CREB-binding protein 93.17% 95.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 91.36% 93.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.02% 94.00%
CHEMBL240 Q12809 HERG 90.70% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.63% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.28% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.82% 92.94%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.46% 94.03%
CHEMBL4208 P20618 Proteasome component C5 86.76% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.57% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.11% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.87% 91.03%
CHEMBL3438 Q05513 Protein kinase C zeta 84.69% 88.48%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.06% 92.62%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.73% 92.68%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.29% 95.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.72% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.85% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.03% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.02% 95.89%

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 162865698
LOTUS LTS0186856
wikiData Q104955028