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[(1R,3aR,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-methoxy-3-methylphenyl)prop-2-enoate

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 15822caa-1e2b-4bf5-9340-44764e671205
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-methoxy-3-methylphenyl)prop-2-enoate
SMILES (Canonical) CC1=C(C=CC(=C1)C=CC(=O)OC2CCC3(C4CCC5C6C(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C)C(=C)C)C)OC
SMILES (Isomeric) CC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2CC[C@]3([C@H]4CC[C@@H]5[C@@H]6[C@@H](CC[C@@]6(CC[C@]5([C@@]4(CC[C@H]3C2(C)C)C)C)C)C(=C)C)C)OC
InChI InChI=1S/C41H60O3/c1-26(2)29-17-20-38(6)23-24-40(8)30(36(29)38)13-15-33-39(7)21-19-34(37(4,5)32(39)18-22-41(33,40)9)44-35(42)16-12-28-11-14-31(43-10)27(3)25-28/h11-12,14,16,25,29-30,32-34,36H,1,13,15,17-24H2,2-10H3/b16-12+/t29-,30+,32-,33+,34-,36-,38+,39+,40+,41+/m0/s1
InChI Key VSWULNDCAAEDOB-FAWWFUGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O3
Molecular Weight 600.90 g/mol
Exact Mass 600.45424577 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 12.90
Atomic LogP (AlogP) 10.61
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 [(1R,3aR,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-methoxy-3-methylphenyl)prop-2-enoate

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 - 0.7888 78.88%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8166 81.66%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8770 87.70%
OATP1B3 inhibitior + 0.8692 86.92%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.8093 80.93%
P-glycoprotein substrate - 0.5276 52.76%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.5734 57.34%
CYP2C19 inhibition + 0.8361 83.61%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8269 82.69%
CYP inhibitory promiscuity - 0.6212 62.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8420 84.20%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.6571 65.71%
Skin corrosion - 0.9766 97.66%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8240 82.40%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7356 73.56%
skin sensitisation - 0.7486 74.86%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9091 90.91%
Acute Oral Toxicity (c) III 0.5243 52.43%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.8013 80.13%
Thyroid receptor binding + 0.5722 57.22%
Glucocorticoid receptor binding + 0.7812 78.12%
Aromatase binding + 0.7435 74.35%
PPAR gamma + 0.7497 74.97%
Honey bee toxicity - 0.6805 68.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.52% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.51% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.80% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.35% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.09% 91.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.60% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.49% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.29% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.58% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.43% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.38% 95.50%
CHEMBL4302 P08183 P-glycoprotein 1 85.35% 92.98%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.29% 83.65%
CHEMBL2535 P11166 Glucose transporter 85.00% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.76% 85.30%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL5028 O14672 ADAM10 82.21% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.20% 91.19%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.15% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.72% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.65% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.82% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.03% 97.33%

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.
Euclea natalensis

Cross-Links

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PubChem 163027608
LOTUS LTS0178663
wikiData Q105292581