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methyl 5-[[(1S,4aS,5R,6S,8aS)-6-formyloxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

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 2dd5706a-8a2c-475f-a77e-13a9760ca59f
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
IUPAC Name methyl 5-[[(1S,4aS,5R,6S,8aS)-6-formyloxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O8/c1-17-9-10-21-28(5,12-11-22(36-16-30)29(21,6)14-13-27(3,4)33)20(17)15-19-24(31)23(25(32)34-7)18(2)37-26(19)35-8/h16,20-22,33H,1,9-15H2,2-8H3/t20-,21-,22-,28-,29+/m0/s1
InChI Key VLRHXFWHTYLRSD-CBTDEICWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O8
Molecular Weight 518.60 g/mol
Exact Mass 518.28796829 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-[[(1S,4aS,5R,6S,8aS)-6-formyloxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.6766 67.66%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7881 78.81%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior - 0.2610 26.10%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.7207 72.07%
P-glycoprotein substrate + 0.5503 55.03%
CYP3A4 substrate + 0.7293 72.93%
CYP2C9 substrate - 0.6040 60.40%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition + 0.5756 57.56%
CYP2C9 inhibition - 0.6497 64.97%
CYP2C19 inhibition - 0.5231 52.31%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition + 0.5802 58.02%
CYP2C8 inhibition + 0.7729 77.29%
CYP inhibitory promiscuity - 0.8926 89.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7572 75.72%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.7142 71.42%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7518 75.18%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6673 66.73%
skin sensitisation - 0.7839 78.39%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6003 60.03%
Acute Oral Toxicity (c) III 0.3420 34.20%
Estrogen receptor binding + 0.7002 70.02%
Androgen receptor binding + 0.6419 64.19%
Thyroid receptor binding + 0.5995 59.95%
Glucocorticoid receptor binding + 0.8490 84.90%
Aromatase binding + 0.7677 76.77%
PPAR gamma + 0.6047 60.47%
Honey bee toxicity - 0.7709 77.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
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 96.77% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.80% 95.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.13% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.24% 91.07%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 89.77% 91.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.74% 99.23%
CHEMBL1871 P10275 Androgen Receptor 88.55% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.53% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.71% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.51% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.33% 85.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.80% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL5028 O14672 ADAM10 86.29% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.12% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.78% 97.28%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.72% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.48% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.30% 95.56%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.92% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.47% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.10% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.60% 95.89%

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 101821199
LOTUS LTS0062477
wikiData Q105288611