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(-)-cochlearoid P

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 c968bb61-0f4f-4caa-ab26-0af8073bac1c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2Z,5E)-2-[2-[(1R,2S,5S)-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(17),13,15-hexaen-15-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H46O8/c1-7-45-37(44)38-19-18-29(24(4)5)39(22-38)35-32(46-38)17-16-30(40)34(35)28-21-31(41)27(20-33(28)47-39)15-14-26(36(42)43)13-9-12-25(6)11-8-10-23(2)3/h10,12,14,16-17,20-21,29,40-41H,4,7-9,11,13,15,18-19,22H2,1-3,5-6H3,(H,42,43)/b25-12+,26-14-/t29-,38-,39+/m0/s1
InChI Key AXCFVOYLKCXFOU-KDPHSGHTSA-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-[(1R,2S,5S)-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(17),13,15-hexaen-15-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid
(2Z,5E)-2-(2-((1R,2S,5S)-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-15-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoate
(2Z,5E)-2-(2-((1R,2S,5S)-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(17),13,15-hexaen-15-yl)ethylidene)-6,10-dimethylundeca-5,9-dienoic acid
(2Z,5E)-2-{2-[(1R,2S,5S)-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-15-yl]ethylidene}-6,10-dimethylundeca-5,9-dienoate
RefChem:67779
CHEBI:205759

2D Structure

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2D Structure of (-)-cochlearoid P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9612 96.12%
Caco-2 - 0.8357 83.57%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8676 86.76%
OATP2B1 inhibitior + 0.5727 57.27%
OATP1B1 inhibitior + 0.8645 86.45%
OATP1B3 inhibitior - 0.3103 31.03%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6641 66.41%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.8114 81.14%
P-glycoprotein substrate + 0.5413 54.13%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 0.5785 57.85%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.5709 57.09%
CYP2C9 inhibition - 0.5658 56.58%
CYP2C19 inhibition + 0.5204 52.04%
CYP2D6 inhibition - 0.9034 90.34%
CYP1A2 inhibition + 0.6455 64.55%
CYP2C8 inhibition + 0.7404 74.04%
CYP inhibitory promiscuity - 0.7022 70.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6754 67.54%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9191 91.91%
Skin irritation - 0.7124 71.24%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6701 67.01%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5067 50.67%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6255 62.55%
Acute Oral Toxicity (c) III 0.5722 57.22%
Estrogen receptor binding + 0.8622 86.22%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5645 56.45%
Glucocorticoid receptor binding + 0.8173 81.73%
Aromatase binding + 0.7123 71.23%
PPAR gamma + 0.6945 69.45%
Honey bee toxicity - 0.7592 75.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5655 56.55%
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 99.44% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.81% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.95% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.89% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.05% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.83% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.43% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.46% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.74% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.13% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.60% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.17% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.75% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.69% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 87.44% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.25% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.32% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.09% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.06% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.66% 96.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.57% 97.50%

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 146682571
LOTUS LTS0007885
wikiData Q105141717