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(1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-2,4,9-trimethoxy-3-phenyl-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 1cb5e38c-04a4-4e52-95ec-db680fa4665f
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name (1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-2,4,9-trimethoxy-3-phenyl-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
SMILES (Canonical) COC1CCC2=C3C1=C(C(=C(C3=C(C=C2)OC)C4=C(C5=C(C=CC6=C5C(=C4C7=CC=C(C=C7)OC)C(CC6)OC)OC)OC)OC)C8=CC=CC=C8
SMILES (Isomeric) CO[C@H]1CCC2=C3C1=C(C(=C(C3=C(C=C2)OC)C4=C(C5=C(C=CC6=C5C(=C4C7=CC=C(C=C7)OC)[C@@H](CC6)OC)OC)OC)OC)C8=CC=CC=C8
InChI InChI=1S/C45H44O7/c1-46-29-19-13-26(14-20-29)36-38-30(47-2)21-17-28-18-24-33(50-5)41(35(28)38)45(52-7)42(36)43-40-32(49-4)23-16-27-15-22-31(48-3)39(34(27)40)37(44(43)51-6)25-11-9-8-10-12-25/h8-14,16,18-20,23-24,30-31H,15,17,21-22H2,1-7H3/t30-,31+/m1/s1
InChI Key PVBTWBWMVZOXGE-JSOSNVBQSA-N
Popularity 1 reference 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 (1R)-1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[(4S)-2,4,9-trimethoxy-3-phenyl-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 + 0.5669 56.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7389 73.89%
OATP2B1 inhibitior - 0.8624 86.24%
OATP1B1 inhibitior + 0.9171 91.71%
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 + 0.9687 96.87%
P-glycoprotein substrate - 0.6555 65.55%
CYP3A4 substrate + 0.6410 64.10%
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 + 0.8340 83.40%
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 - 0.9089 90.89%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9567 95.67%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9764 97.64%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6540 65.40%
skin sensitisation - 0.9230 92.30%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6560 65.60%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.9158 91.58%
Thyroid receptor binding + 0.7242 72.42%
Glucocorticoid receptor binding + 0.8678 86.78%
Aromatase binding + 0.5642 56.42%
PPAR gamma + 0.6947 69.47%
Honey bee toxicity - 0.8445 84.45%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.8400 84.00%
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
CHEMBL240 Q12809 HERG 99.41% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 92.52% 94.03%
CHEMBL1907 P15144 Aminopeptidase N 92.30% 93.31%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.90% 91.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.56% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.24% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.94% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.66% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.84% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.69% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.47% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.38% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.18% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.16% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 82.70% 92.98%
CHEMBL5747 Q92793 CREB-binding protein 81.71% 95.12%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.97% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.61% 92.62%
CHEMBL2056 P21728 Dopamine D1 receptor 80.58% 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 162945871
LOTUS LTS0056220
wikiData Q105215378