[(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] 3-methylbutanoate

Details

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Internal ID b920d759-9647-42cf-b914-7b94e20fa512
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] 3-methylbutanoate
SMILES (Canonical) CC1CCC2(CCC3(C4=C(CCC3(C2C1C)C)C5(CCC(C(C5CC4)(C)C)OC(=O)CC(C)C)C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2[C@H]1C)C)[C@]5(CC[C@@H](C([C@H]5CC4)(C)C)OC(=O)CC(C)C)C)C)C
InChI InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)25-14-18-35(10)30-24(4)23(3)13-16-32(30,7)19-20-34(35,9)26(25)11-12-27(33)31(28,5)6/h22-24,27-28,30H,11-21H2,1-10H3/t23-,24+,27-,28+,30-,32-,33-,34-,35+/m1/s1
InChI Key YINVYFFDMXJVNR-LWWZZRIQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O2
Molecular Weight 510.80 g/mol
Exact Mass 510.44368109 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.60
Atomic LogP (AlogP) 9.77
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4aS,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5726 57.26%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6878 68.78%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.7383 73.83%
OATP1B3 inhibitior - 0.3756 37.56%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.6770 67.70%
P-glycoprotein substrate - 0.6596 65.96%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8397 83.97%
CYP2C9 inhibition - 0.8635 86.35%
CYP2C19 inhibition + 0.6497 64.97%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.9008 90.08%
CYP2C8 inhibition + 0.5399 53.99%
CYP inhibitory promiscuity - 0.7209 72.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.5126 51.26%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8801 88.01%
Skin irritation - 0.5415 54.15%
Skin corrosion - 0.9867 98.67%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6543 65.43%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation + 0.6509 65.09%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5872 58.72%
Acute Oral Toxicity (c) III 0.9031 90.31%
Estrogen receptor binding + 0.6884 68.84%
Androgen receptor binding + 0.7727 77.27%
Thyroid receptor binding + 0.5982 59.82%
Glucocorticoid receptor binding + 0.7552 75.52%
Aromatase binding + 0.6833 68.33%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.7759 77.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 91.93% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.57% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.84% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.55% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.44% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.14% 92.62%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.78% 92.95%
CHEMBL236 P41143 Delta opioid receptor 82.65% 99.35%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.86% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.82% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.22% 100.00%

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.
Hoya australis

Cross-Links

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PubChem 162896056
LOTUS LTS0102569
wikiData Q105348925