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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 4-hydroxy-3-methoxybenzoate

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 2107aba6-270f-427b-ae89-b69bfcd485ab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H36O11/c1-16(2)33-26(42-29(38)19-12-13-21(36)22(15-19)41-6)18(4)34-23-14-17(3)25(37)32(23,40)30(39)31(5)27(43-31)24(34)28(33)44-35(45-33,46-34)20-10-8-7-9-11-20/h7-15,18,23-24,26-28,30,36,39-40H,1H2,2-6H3/t18-,23-,24+,26+,27+,28-,30-,31+,32-,33+,34+,35-/m1/s1
InChI Key MJBAQBFDLWJKKG-MIOSVZKMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H36O11
Molecular Weight 632.70 g/mol
Exact Mass 632.22576196 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 4-hydroxy-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9606 96.06%
Caco-2 - 0.8195 81.95%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7077 70.77%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9288 92.88%
P-glycoprotein inhibitior + 0.7879 78.79%
P-glycoprotein substrate + 0.6424 64.24%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 0.8064 80.64%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition + 0.7167 71.67%
CYP2C9 inhibition - 0.7313 73.13%
CYP2C19 inhibition + 0.5352 53.52%
CYP2D6 inhibition - 0.8999 89.99%
CYP1A2 inhibition - 0.8669 86.69%
CYP2C8 inhibition + 0.8333 83.33%
CYP inhibitory promiscuity - 0.5722 57.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4415 44.15%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8862 88.62%
Skin irritation - 0.7520 75.20%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4084 40.84%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.7891 78.91%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7990 79.90%
Acute Oral Toxicity (c) III 0.4438 44.38%
Estrogen receptor binding + 0.7550 75.50%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.7062 70.62%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.6841 68.41%
Honey bee toxicity - 0.7279 72.79%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9965 99.65%

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 99.47% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.85% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.70% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.22% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.16% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.28% 99.23%
CHEMBL2535 P11166 Glucose transporter 90.68% 98.75%
CHEMBL2581 P07339 Cathepsin D 90.33% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.59% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.50% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.69% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.35% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.78% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 84.83% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.63% 91.07%
CHEMBL3194 P02766 Transthyretin 84.29% 90.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.23% 94.62%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.16% 94.42%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.42% 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.
Trigonostemon viridissimus var. elegantissimus

Cross-Links

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PubChem 162952864
LOTUS LTS0240705
wikiData Q105165324