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[6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate

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 9738bb82-67eb-4c5b-9e06-75eba348d06e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate
SMILES (Canonical) CCCCCC=CC=CC(=O)OC1C(CC2C1(C(C(C(C3C24C(CC5(C3OC(O5)(O4)C6=CC=CC=C6)C(=C)C)C)O)(CO)O)O)O)C
SMILES (Isomeric) CCCCCC=CC=CC(=O)OC1C(CC2C1(C(C(C(C3C24C(CC5(C3OC(O5)(O4)C6=CC=CC=C6)C(=C)C)C)O)(CO)O)O)O)C
InChI InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)44-30-23(4)19-26-35(30,43)32(41)33(42,21-38)29(40)28-31-34(22(2)3)20-24(5)36(26,28)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,38,40-43H,2,6-9,19-21H2,1,3-5H3
InChI Key JUJGXBCUCIDDJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50O10
Molecular Weight 654.80 g/mol
Exact Mass 654.34039779 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,7,8,9-Tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-5-yl] deca-2,4-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9508 95.08%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7070 70.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7955 79.55%
OATP1B3 inhibitior + 0.9233 92.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8129 81.29%
P-glycoprotein inhibitior + 0.7239 72.39%
P-glycoprotein substrate + 0.6908 69.08%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition + 0.5217 52.17%
CYP2C9 inhibition - 0.7551 75.51%
CYP2C19 inhibition - 0.7873 78.73%
CYP2D6 inhibition - 0.9118 91.18%
CYP1A2 inhibition - 0.8105 81.05%
CYP2C8 inhibition + 0.7848 78.48%
CYP inhibitory promiscuity - 0.7470 74.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.5841 58.41%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7822 78.22%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6108 61.08%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5854 58.54%
Acute Oral Toxicity (c) I 0.3878 38.78%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.5944 59.44%
Glucocorticoid receptor binding + 0.6764 67.64%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.6452 64.52%
Honey bee toxicity - 0.7208 72.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity + 0.9955 99.55%

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 98.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 97.15% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 95.56% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.45% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.32% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 94.63% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.47% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.17% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 93.95% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.65% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.76% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.53% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.40% 94.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.10% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.66% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.20% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.75% 92.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.28% 83.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.72% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.99% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.05% 100.00%
CHEMBL5028 O14672 ADAM10 80.78% 97.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.26% 96.00%

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.
Daphne genkwa

Cross-Links

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PubChem 162965886
LOTUS LTS0046255
wikiData Q105135263