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(-)-cochlearoid O

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 89945101-075c-4433-9f98-6245da51bc08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2Z,5E)-2-[2-[(1S,2R,5R)-5-ethoxycarbonyl-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen-16-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H46O8/c1-7-45-37(44)38-19-18-30(24(4)5)39(22-38)34-32(46-38)17-16-31(41)33(34)29-21-28(40)20-27(35(29)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,30,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/b25-12+,26-14-/t30-,38-,39+/m1/s1
InChI Key AYWNKDXCSXDTNF-SOYBJVDOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H46O8
Molecular Weight 642.80 g/mol
Exact Mass 642.31926842 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.45
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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(2Z,5E)-2-[2-[(1S,2R,5R)-5-ethoxycarbonyl-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen-16-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
(2Z,5E)-2-(2-((1S,2R,5R)-5-(ethoxycarbonyl)-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo(9.7.1.1,.0,.0,)icosa-7(19),8,10,12(17),13,15-hexaen-16-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoate
(2Z,5E)-2-(2-((1S,2R,5R)-5-ethoxycarbonyl-10,14-dihydroxy-2-prop-1-en-2-yl-6,18-dioxapentacyclo(9.7.1.11,5.07,19.012,17)icosa-7(19),8,10,12,14,16-hexaen-16-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoic acid
(2Z,5E)-2-{2-[(1S,2R,5R)-5-(ethoxycarbonyl)-10,14-dihydroxy-2-(prop-1-en-2-yl)-6,18-dioxapentacyclo[9.7.1.1,.0,.0,]icosa-7(19),8,10,12(17),13,15-hexaen-16-yl]ethylidene}-6,10-dimethylundeca-5,9-dienoate
RefChem:67778
CHEBI:205753

2D Structure

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2D Structure of (-)-cochlearoid O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9663 96.63%
Caco-2 - 0.8307 83.07%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8640 86.40%
OATP2B1 inhibitior + 0.5729 57.29%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior - 0.2769 27.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6391 63.91%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.8205 82.05%
P-glycoprotein substrate + 0.5543 55.43%
CYP3A4 substrate + 0.7146 71.46%
CYP2C9 substrate - 0.5785 57.85%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.6221 62.21%
CYP2C9 inhibition - 0.5561 55.61%
CYP2C19 inhibition + 0.5458 54.58%
CYP2D6 inhibition - 0.8661 86.61%
CYP1A2 inhibition + 0.5994 59.94%
CYP2C8 inhibition + 0.7818 78.18%
CYP inhibitory promiscuity - 0.6895 68.95%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7447 74.47%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7120 71.20%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5351 53.51%
skin sensitisation - 0.8456 84.56%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6478 64.78%
Acute Oral Toxicity (c) III 0.5775 57.75%
Estrogen receptor binding + 0.8811 88.11%
Androgen receptor binding + 0.7925 79.25%
Thyroid receptor binding + 0.6040 60.40%
Glucocorticoid receptor binding + 0.8551 85.51%
Aromatase binding + 0.6971 69.71%
PPAR gamma + 0.7013 70.13%
Honey bee toxicity - 0.7195 71.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5455 54.55%
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 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.04% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.78% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.45% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.18% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.86% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.31% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.29% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.23% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.32% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.49% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.68% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 86.66% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.59% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.82% 92.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.02% 95.17%
CHEMBL233 P35372 Mu opioid receptor 81.78% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.72% 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.
There are no matching plants.

Cross-Links

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PubChem 146682570
LOTUS LTS0160518
wikiData Q104921442