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(4R,7R,8R,15R,18R,19R)-4,7,15,18-tetramethyl-12-[[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-3,5,14,16-tetraoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,10,12-trien-11-ol

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 91f081f6-954e-4dad-84a0-81fb49e2bc2d
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name (4R,7R,8R,15R,18R,19R)-4,7,15,18-tetramethyl-12-[[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-3,5,14,16-tetraoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,10,12-trien-11-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H38O6/c1-16(2)27-11-20-9-19(7-8-26(20)36-27)10-21-28(33)22-12-24-17(3)14-34-31(24,5)38-30(22)23-13-25-18(4)15-35-32(25,6)37-29(21)23/h7-9,17-18,24-25,27,33H,1,10-15H2,2-6H3/t17-,18-,24+,25+,27-,31+,32+/m0/s1
InChI Key CFRIENBZULZHAO-XHHSXCLRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O6
Molecular Weight 518.60 g/mol
Exact Mass 518.26683893 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,7R,8R,15R,18R,19R)-4,7,15,18-tetramethyl-12-[[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]methyl]-3,5,14,16-tetraoxapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1,10,12-trien-11-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9727 97.27%
Caco-2 - 0.6942 69.42%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7145 71.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8045 80.45%
OATP1B3 inhibitior + 0.9025 90.25%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9101 91.01%
P-glycoprotein inhibitior + 0.7716 77.16%
P-glycoprotein substrate + 0.5878 58.78%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate + 0.3715 37.15%
CYP3A4 inhibition + 0.5677 56.77%
CYP2C9 inhibition - 0.6798 67.98%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9170 91.70%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.6680 66.80%
CYP inhibitory promiscuity - 0.6664 66.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6277 62.77%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8099 80.99%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7521 75.21%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.9296 92.96%
Acute Oral Toxicity (c) III 0.3988 39.88%
Estrogen receptor binding + 0.7617 76.17%
Androgen receptor binding + 0.7588 75.88%
Thyroid receptor binding + 0.6579 65.79%
Glucocorticoid receptor binding + 0.8351 83.51%
Aromatase binding + 0.7813 78.13%
PPAR gamma + 0.6869 68.69%
Honey bee toxicity - 0.6146 61.46%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.11% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.57% 91.49%
CHEMBL233 P35372 Mu opioid receptor 97.54% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.88% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.00% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.06% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.77% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.05% 94.80%
CHEMBL5555 O00767 Acyl-CoA desaturase 87.70% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.86% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.96% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.80% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.78% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.68% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.68% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.57% 85.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.39% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.71% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.20% 97.33%

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 162867656
LOTUS LTS0005930
wikiData Q104956899