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(8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxybutanoate

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 782a75fd-e2de-476d-a3db-585ff145ec8b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name (8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3
InChI Key YKTARPGVJCHEQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.37
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 - 0.5872 58.72%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6481 64.81%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9066 90.66%
P-glycoprotein inhibitior + 0.7160 71.60%
P-glycoprotein substrate - 0.5298 52.98%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition + 0.6874 68.74%
CYP2C9 inhibition - 0.8304 83.04%
CYP2C19 inhibition - 0.8870 88.70%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.4691 46.91%
CYP inhibitory promiscuity - 0.8423 84.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5405 54.05%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8842 88.42%
Skin irritation + 0.7113 71.13%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4511 45.11%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8554 85.54%
Acute Oral Toxicity (c) III 0.5526 55.26%
Estrogen receptor binding + 0.7607 76.07%
Androgen receptor binding + 0.6308 63.08%
Thyroid receptor binding + 0.5345 53.45%
Glucocorticoid receptor binding + 0.8310 83.10%
Aromatase binding + 0.7954 79.54%
PPAR gamma + 0.7240 72.40%
Honey bee toxicity - 0.7947 79.47%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9954 99.54%

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 98.27% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.89% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.67% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.65% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.96% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 89.39% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.88% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.71% 85.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.75% 89.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.61% 90.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.76% 82.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.69% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 85.58% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 83.66% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.44% 95.89%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.94% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.26% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.05% 99.23%

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 73106766
LOTUS LTS0173881
wikiData Q105349875