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ethyl (2R)-3-[(1S,2S,4aR,4bS,8aS,10aR)-2-formyl-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylpropanoate

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 827db62c-cf45-44bf-9f25-be0b0150ec92
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
IUPAC Name ethyl (2R)-3-[(1S,2S,4aR,4bS,8aS,10aR)-2-formyl-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylpropanoate
SMILES (Canonical) CCOC(=O)C(C)CC1C(CCC2C1(CCC3C2(CCCC3(C)C)C)C)(C)C=O
SMILES (Isomeric) CCOC(=O)[C@H](C)C[C@@H]1[C@@](CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)(C)C=O
InChI InChI=1S/C26H44O3/c1-8-29-22(28)18(2)16-21-24(5,17-27)14-10-20-25(6)13-9-12-23(3,4)19(25)11-15-26(20,21)7/h17-21H,8-16H2,1-7H3/t18-,19+,20-,21-,24-,25+,26-/m1/s1
InChI Key NGQWAZRDNKKWRQ-BPNPYZKISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44O3
Molecular Weight 404.60 g/mol
Exact Mass 404.32904526 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl (2R)-3-[(1S,2S,4aR,4bS,8aS,10aR)-2-formyl-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.6058 60.58%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7725 77.25%
OATP2B1 inhibitior - 0.8639 86.39%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior - 0.4699 46.99%
P-glycoprotein substrate - 0.8677 86.77%
CYP3A4 substrate + 0.6492 64.92%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.8614 86.14%
CYP2C9 inhibition - 0.5619 56.19%
CYP2C19 inhibition - 0.6108 61.08%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.8095 80.95%
CYP2C8 inhibition - 0.7289 72.89%
CYP inhibitory promiscuity - 0.5861 58.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5065 50.65%
Eye corrosion - 0.9312 93.12%
Eye irritation - 0.8256 82.56%
Skin irritation - 0.8610 86.10%
Skin corrosion - 0.9843 98.43%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7675 76.75%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6931 69.31%
skin sensitisation - 0.6820 68.20%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.5327 53.27%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.6373 63.73%
Acute Oral Toxicity (c) III 0.5125 51.25%
Estrogen receptor binding + 0.8599 85.99%
Androgen receptor binding + 0.5686 56.86%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.8742 87.42%
Aromatase binding + 0.6742 67.42%
PPAR gamma + 0.6694 66.94%
Honey bee toxicity - 0.8890 88.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5755 57.55%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.17% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.89% 96.38%
CHEMBL2581 P07339 Cathepsin D 91.53% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.10% 94.45%
CHEMBL236 P41143 Delta opioid receptor 90.03% 99.35%
CHEMBL5255 O00206 Toll-like receptor 4 89.05% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.66% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.31% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.64% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.55% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.36% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 83.86% 98.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.72% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.35% 98.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.18% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 83.14% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.93% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.12% 86.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.79% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.75% 95.00%
CHEMBL233 P35372 Mu opioid receptor 81.59% 97.93%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.42% 97.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.31% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.80% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.68% 95.50%
CHEMBL268 P43235 Cathepsin K 80.59% 96.85%
CHEMBL340 P08684 Cytochrome P450 3A4 80.45% 91.19%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.16% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.05% 82.50%

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 163073942
LOTUS LTS0054875
wikiData Q105179124