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Cannabisin F

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 850b93c2-e878-468c-9f14-2a2c26582737
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
IUPAC Name (Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]prop-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36N2O8/c1-44-32-22-27(7-14-30(32)41)23-34(36(43)38-20-18-25-5-12-29(40)13-6-25)46-31-15-8-26(21-33(31)45-2)9-16-35(42)37-19-17-24-3-10-28(39)11-4-24/h3-16,21-23,39-41H,17-20H2,1-2H3,(H,37,42)(H,38,43)/b16-9+,34-23-
InChI Key JCUQMHMUDDMCSX-AADBSILNSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O8
Molecular Weight 624.70 g/mol
Exact Mass 624.24716611 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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163136-19-4
DTXSID001019086
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]prop-2-enamide
(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-(4-((E)-3-(2-(4-hydroxyphenyl)ethylamino)-3-oxoprop-1-enyl)-2-methoxyphenoxy)prop-2-enamide
RefChem:123235
DTXCID201477090
C36H36N2O8
SCHEMBL29412579
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-[4-[(1E)-3-[[2-(4-hydroxyphenyl)ethyl]amino]-3-oxo-1-propen-1-yl]-2-methoxyphenoxy]-, (2Z)-
MFCD20275017
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cannabisin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9494 94.94%
Caco-2 - 0.8515 85.15%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8447 84.47%
OATP2B1 inhibitior + 0.5776 57.76%
OATP1B1 inhibitior + 0.8898 88.98%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9863 98.63%
P-glycoprotein inhibitior + 0.8901 89.01%
P-glycoprotein substrate + 0.6773 67.73%
CYP3A4 substrate + 0.6160 61.60%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition + 0.5998 59.98%
CYP2C9 inhibition - 0.6423 64.23%
CYP2C19 inhibition - 0.6526 65.26%
CYP2D6 inhibition - 0.8874 88.74%
CYP1A2 inhibition - 0.8571 85.71%
CYP2C8 inhibition + 0.9307 93.07%
CYP inhibitory promiscuity - 0.7696 76.96%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8182 81.82%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7513 75.13%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.9037 90.37%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8703 87.03%
Acute Oral Toxicity (c) III 0.7137 71.37%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.8531 85.31%
Thyroid receptor binding + 0.6361 63.61%
Glucocorticoid receptor binding + 0.7706 77.06%
Aromatase binding - 0.5363 53.63%
PPAR gamma + 0.7997 79.97%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7060 70.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.34% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.27% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 94.87% 90.20%
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.52% 96.00%
CHEMBL2535 P11166 Glucose transporter 91.98% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.51% 96.95%
CHEMBL4208 P20618 Proteasome component C5 91.41% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.49% 89.00%
CHEMBL3194 P02766 Transthyretin 87.81% 90.71%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 87.60% 97.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.74% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.69% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.63% 85.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.16% 95.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.88% 89.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.54% 90.71%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.29% 96.67%
CHEMBL3401 O75469 Pregnane X receptor 82.22% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.66% 95.89%

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.
Cannabis sativa
Mitrephora tomentosa

Cross-Links

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PubChem 71448967
LOTUS LTS0153935
wikiData Q105125136