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Gnidilatimonoein

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 2a3a30c2-4561-4d4b-9ece-ab5a57f8898d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(12R,16S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(E)-non-1-enyl]-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] (E)-3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/b19-18+,20-15+/t26?,28?,30?,31?,32?,33-,34?,35?,36?,37?,38+,39?/m1/s1
InChI Key KEUMOFLVVHIGDK-VTQXMHCUSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O9
Molecular Weight 662.80 g/mol
Exact Mass 662.34548317 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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(3aR,10aS)-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-[(1E)-non-1-en-1-yl]-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl (2E)-3-phenylprop-2-enoate
CHEBI:65978
Q27134478

2D Structure

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2D Structure of Gnidilatimonoein

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9325 93.25%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6469 64.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8019 80.19%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9819 98.19%
P-glycoprotein inhibitior + 0.7728 77.28%
P-glycoprotein substrate + 0.6985 69.85%
CYP3A4 substrate + 0.7157 71.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition + 0.6700 67.00%
CYP2C9 inhibition - 0.6916 69.16%
CYP2C19 inhibition - 0.7519 75.19%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.7679 76.79%
CYP2C8 inhibition + 0.8348 83.48%
CYP inhibitory promiscuity - 0.7894 78.94%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9193 91.93%
Skin irritation - 0.5953 59.53%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8375 83.75%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8589 85.89%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6237 62.37%
Acute Oral Toxicity (c) III 0.3980 39.80%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding + 0.7670 76.70%
Thyroid receptor binding + 0.5935 59.35%
Glucocorticoid receptor binding + 0.7233 72.33%
Aromatase binding + 0.6496 64.96%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.7926 79.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6048 60.48%
Fish aquatic toxicity + 0.9944 99.44%

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 99.28% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.88% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.52% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.95% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.48% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.90% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.43% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.56% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 91.32% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.26% 85.94%
CHEMBL5028 O14672 ADAM10 89.61% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.59% 89.44%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.27% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.39% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.29% 92.32%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.21% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.07% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.67% 93.99%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.36% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.67% 96.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.02% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.41% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.89% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.66% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.32% 83.00%

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 mucronata

Cross-Links

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PubChem 70697777
LOTUS LTS0075201
wikiData Q27134478