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(1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-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 a3663f3d-f7bc-4dfb-b908-cf4a4c253b34
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H46O8/c1-47-29-15-9-25(10-16-29)31-23-33(43-39-27(13-19-35(49-3)41(31)39)21-37(51-5)45(43)53-7)34-24-32(26-11-17-30(48-2)18-12-26)42-36(50-4)20-14-28-22-38(52-6)46(54-8)44(34)40(28)42/h9-12,15-18,21-24,35-36H,13-14,19-20H2,1-8H3/t35-,36-/m0/s1
InChI Key GTCZXNMTRDTHBW-ZPGRZCPFSA-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 (1S)-1,5,6-trimethoxy-9-(4-methoxyphenyl)-7-[(4S)-4,8,9-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 + 0.9968 99.68%
Caco-2 - 0.5921 59.21%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7555 75.55%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.9465 94.65%
OATP1B3 inhibitior + 0.9587 95.87%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.9403 94.03%
P-glycoprotein substrate - 0.6516 65.16%
CYP3A4 substrate + 0.6088 60.88%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate + 0.5732 57.32%
CYP3A4 inhibition - 0.5793 57.93%
CYP2C9 inhibition - 0.7767 77.67%
CYP2C19 inhibition - 0.5840 58.40%
CYP2D6 inhibition - 0.9529 95.29%
CYP1A2 inhibition + 0.7054 70.54%
CYP2C8 inhibition + 0.7268 72.68%
CYP inhibitory promiscuity + 0.5114 51.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7920 79.20%
Carcinogenicity (trinary) Non-required 0.5015 50.15%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7250 72.50%
Skin corrosion - 0.9637 96.37%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.9806 98.06%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6040 60.40%
skin sensitisation - 0.9109 91.09%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.8495 84.95%
Acute Oral Toxicity (c) III 0.6951 69.51%
Estrogen receptor binding + 0.7388 73.88%
Androgen receptor binding + 0.8938 89.38%
Thyroid receptor binding + 0.6909 69.09%
Glucocorticoid receptor binding + 0.8632 86.32%
Aromatase binding + 0.5945 59.45%
PPAR gamma + 0.6648 66.48%
Honey bee toxicity - 0.8152 81.52%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.9583 95.83%

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
CHEMBL5747 Q92793 CREB-binding protein 96.69% 95.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL1907 P15144 Aminopeptidase N 94.06% 93.31%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.76% 91.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.00% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.20% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.95% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.92% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 89.12% 95.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.04% 97.09%
CHEMBL3438 Q05513 Protein kinase C zeta 89.01% 88.48%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.62% 86.33%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.15% 95.78%
CHEMBL2581 P07339 Cathepsin D 85.50% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.42% 99.15%
CHEMBL2056 P21728 Dopamine D1 receptor 83.97% 91.00%
CHEMBL5903 Q04771 Activin receptor type-1 83.94% 89.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.80% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.67% 97.14%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 83.39% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.32% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.28% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.28% 99.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.26% 97.53%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.31% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.22% 95.89%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.15% 94.03%
CHEMBL4208 P20618 Proteasome component C5 80.71% 90.00%
CHEMBL3820 P35557 Hexokinase type IV 80.05% 91.96%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162978398
LOTUS LTS0069760
wikiData Q105018474