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[(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3R)-3-propanoyloxypentanoate

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 a9589de5-1d97-4e3e-ac85-1bf9ffdd395f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3R)-3-propanoyloxypentanoate
SMILES (Canonical) CCC(CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C(C(=CC4)C(=O)C)C=O)C)C)(C)CC)C)OC(=O)CC
SMILES (Isomeric) CC[C@H](CC(=O)O[C@H]1C[C@@H]2[C@]3(CCC[C@]([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C(=O)C)C=O)C)C)(C)CC)C)OC(=O)CC
InChI InChI=1S/C35H54O6/c1-9-23(40-30(38)10-2)19-31(39)41-29-20-28-33(6)17-12-16-32(5,11-3)26(33)15-18-34(28,7)27-14-13-24(22(4)37)25(21-36)35(27,29)8/h13,21,23,25-29H,9-12,14-20H2,1-8H3/t23-,25+,26+,27+,28-,29+,32+,33+,34+,35-/m1/s1
InChI Key ZJGSEIZZNLFAEE-NKOYNUNHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H54O6
Molecular Weight 570.80 g/mol
Exact Mass 570.39203944 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3R)-3-propanoyloxypentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.7235 72.35%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 0.7283 72.83%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior + 0.9620 96.20%
MATE1 inhibitior + 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.8611 86.11%
P-glycoprotein substrate + 0.5691 56.91%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9020 90.20%
CYP3A4 inhibition - 0.6352 63.52%
CYP2C9 inhibition - 0.8929 89.29%
CYP2C19 inhibition - 0.7690 76.90%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.8901 89.01%
CYP2C8 inhibition + 0.6968 69.68%
CYP inhibitory promiscuity - 0.7458 74.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5766 57.66%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9175 91.75%
Skin irritation + 0.5052 50.52%
Skin corrosion - 0.9673 96.73%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8145 81.45%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7101 71.01%
skin sensitisation - 0.7555 75.55%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8725 87.25%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8298 82.98%
Acute Oral Toxicity (c) III 0.7385 73.85%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.6690 66.90%
Thyroid receptor binding + 0.5642 56.42%
Glucocorticoid receptor binding + 0.8253 82.53%
Aromatase binding + 0.7344 73.44%
PPAR gamma + 0.7301 73.01%
Honey bee toxicity - 0.7531 75.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5145 51.45%
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 98.18% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.95% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.59% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.30% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 86.87% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.73% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.73% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.07% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.89% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.63% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.20% 96.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.63% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.55% 95.56%
CHEMBL5028 O14672 ADAM10 81.15% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.92% 89.00%

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 162848231
LOTUS LTS0250170
wikiData Q105377884