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[5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-hydroxy-4-methylpentanoate

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 b51b8cea-5ad2-471d-ab51-0f20266fafe5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-hydroxy-4-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O6/c1-20(2)12-11-16-34(9)28-14-13-22(5)26(19-25-30(36)23(6)24(7)39-32(25)38-10)33(28,8)17-15-29(34)40-31(37)27(35)18-21(3)4/h12,21,26-29,35H,5,11,13-19H2,1-4,6-10H3
InChI Key QYIHMKLJWPNFJN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O6
Molecular Weight 556.80 g/mol
Exact Mass 556.37638937 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.26
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-hydroxy-4-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9834 98.34%
Caco-2 - 0.7036 70.36%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7351 73.51%
OATP2B1 inhibitior - 0.7202 72.02%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior - 0.2134 21.34%
MATE1 inhibitior - 0.8433 84.33%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9553 95.53%
P-glycoprotein inhibitior + 0.7763 77.63%
P-glycoprotein substrate + 0.5578 55.78%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition + 0.5690 56.90%
CYP2C9 inhibition - 0.7771 77.71%
CYP2C19 inhibition - 0.5339 53.39%
CYP2D6 inhibition - 0.9146 91.46%
CYP1A2 inhibition + 0.5090 50.90%
CYP2C8 inhibition + 0.6616 66.16%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7439 74.39%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6721 67.21%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3762 37.62%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6582 65.82%
skin sensitisation - 0.7882 78.82%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6970 69.70%
Acute Oral Toxicity (c) III 0.4231 42.31%
Estrogen receptor binding + 0.7134 71.34%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding - 0.5117 51.17%
Glucocorticoid receptor binding + 0.7894 78.94%
Aromatase binding + 0.7420 74.20%
PPAR gamma + 0.6307 63.07%
Honey bee toxicity - 0.7125 71.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9963 99.63%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.59% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.35% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.65% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.53% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.53% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.03% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.63% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 87.84% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.56% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.72% 97.14%
CHEMBL1871 P10275 Androgen Receptor 85.80% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.75% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.09% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.94% 85.14%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.13% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.07% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.92% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.07% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.04% 96.90%
CHEMBL5028 O14672 ADAM10 82.93% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.57% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.24% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.12% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.11% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.11% 95.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.95% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.31% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.22% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.05% 89.05%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85130376
LOTUS LTS0010161
wikiData Q104196345