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[(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-(1-propanoyloxyethyl)-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 fa043c81-236a-4dfd-8975-8c82be804f6e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-(1-propanoyloxyethyl)-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/C34H52O7/c1-9-27(36)40-21(4)31(5)14-10-15-32(6)23(31)13-16-33(7)24-12-11-22-20(3)39-30(38)29(22)34(24,8)26(18-25(32)33)41-28(37)17-19(2)35/h19-21,23-26,35H,9-18H2,1-8H3/t19?,20-,21?,23-,24-,25+,26-,31+,32-,33-,34+/m0/s1
InChI Key FGNQJOICDXUFFV-XUYCKWSHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O7
Molecular Weight 572.80 g/mol
Exact Mass 572.37130399 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-(1-propanoyloxyethyl)-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 - 0.7245 72.45%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6481 64.81%
OATP2B1 inhibitior - 0.7136 71.36%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.5524 55.24%
CYP3A4 substrate + 0.7244 72.44%
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 + 0.6005 60.05%
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 - 0.8978 89.78%
Skin irritation + 0.7113 71.13%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3838 38.38%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5430 54.30%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9036 90.36%
Acute Oral Toxicity (c) III 0.5526 55.26%
Estrogen receptor binding + 0.7478 74.78%
Androgen receptor binding + 0.6497 64.97%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.7768 77.68%
PPAR gamma + 0.6995 69.95%
Honey bee toxicity - 0.7767 77.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
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 98.08% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.35% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 88.78% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.56% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.50% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.80% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.38% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 87.21% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.83% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.56% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.66% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.77% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.94% 91.19%
CHEMBL5028 O14672 ADAM10 82.48% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.18% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.04% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.32% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.52% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.39% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 80.39% 92.50%

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 10769427
LOTUS LTS0191294
wikiData Q104994982