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[5-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate

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 d1b3fda1-011f-4295-af58-d40ecfb6d72f
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls
IUPAC Name [5-[(11,17-dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H42O13/c1-45-33-23-12-18(5-3-4-6-21(36)9-7-17-8-10-24(37)22(23)11-17)32(34(33)46-2)48-27-15-20(28(40)31(43)30(27)42)16-47-35(44)19-13-25(38)29(41)26(39)14-19/h8,10-14,20-21,27-28,30-31,36-43H,3-7,9,15-16H2,1-2H3
InChI Key HONPWIXEJVXRQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O13
Molecular Weight 670.70 g/mol
Exact Mass 670.26254139 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.92
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[(11,17-Dihydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-2,3,4-trihydroxycyclohexyl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8971 89.71%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8347 83.47%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8163 81.63%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8292 82.92%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.6889 68.89%
P-glycoprotein substrate + 0.6483 64.83%
CYP3A4 substrate + 0.6821 68.21%
CYP2C9 substrate - 0.7913 79.13%
CYP2D6 substrate - 0.7577 75.77%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8684 86.84%
CYP2C19 inhibition - 0.7234 72.34%
CYP2D6 inhibition - 0.8725 87.25%
CYP1A2 inhibition + 0.7887 78.87%
CYP2C8 inhibition + 0.7900 79.00%
CYP inhibitory promiscuity - 0.9039 90.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7441 74.41%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8274 82.74%
Micronuclear - 0.6741 67.41%
Hepatotoxicity - 0.6665 66.65%
skin sensitisation - 0.8494 84.94%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9885 98.85%
Acute Oral Toxicity (c) III 0.6927 69.27%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.5155 51.55%
Glucocorticoid receptor binding + 0.7118 71.18%
Aromatase binding + 0.5780 57.80%
PPAR gamma + 0.6988 69.88%
Honey bee toxicity - 0.8384 83.84%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9738 97.38%

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 99.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.13% 97.09%
CHEMBL2535 P11166 Glucose transporter 94.15% 98.75%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.73% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.70% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.36% 96.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.97% 83.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.40% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.03% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.00% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.64% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.63% 93.99%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.96% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.96% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.93% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.62% 89.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 84.40% 93.33%
CHEMBL4208 P20618 Proteasome component C5 84.27% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.04% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.47% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.69% 96.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.32% 92.88%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.00% 96.00%
CHEMBL3194 P02766 Transthyretin 80.79% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 80.74% 91.49%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.33% 94.33%

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 162879874
LOTUS LTS0167767
wikiData Q105031419