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[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)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 65cff2ec-7d79-485d-98d2-e8315685ce9c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CCC(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C(=C)C
SMILES (Isomeric) CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)C(=C)C
InChI InChI=1S/C41H60O3/c1-9-30(27(2)3)14-10-28(4)32-20-22-39(8)34-18-17-33-37(5,6)35(44-36(43)19-13-29-11-15-31(42)16-12-29)21-23-40(33)26-41(34,40)25-24-38(32,39)7/h11-13,15-16,19,28,30,32-35,42H,2,9-10,14,17-18,20-26H2,1,3-8H3/b19-13+/t28-,30+,32-,33-,34-,35+,38-,39+,40-,41+/m1/s1
InChI Key FYKIVCLHGPMFLO-XBDLUPLESA-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) 46.50 Ų
XlogP 13.30
Atomic LogP (AlogP) 10.77
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)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 - 0.8059 80.59%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6553 65.53%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.7956 79.56%
OATP1B3 inhibitior + 0.9028 90.28%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9834 98.34%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.6184 61.84%
CYP3A4 substrate + 0.6986 69.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8667 86.67%
CYP3A4 inhibition - 0.5427 54.27%
CYP2C9 inhibition - 0.5488 54.88%
CYP2C19 inhibition + 0.6411 64.11%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.7024 70.24%
CYP2C8 inhibition + 0.7867 78.67%
CYP inhibitory promiscuity - 0.5463 54.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5982 59.82%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.6593 65.93%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7738 77.38%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.6542 65.42%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7961 79.61%
Acute Oral Toxicity (c) III 0.5330 53.30%
Estrogen receptor binding + 0.7334 73.34%
Androgen receptor binding + 0.8233 82.33%
Thyroid receptor binding + 0.5224 52.24%
Glucocorticoid receptor binding + 0.7941 79.41%
Aromatase binding + 0.7150 71.50%
PPAR gamma + 0.6914 69.14%
Honey bee toxicity - 0.6659 66.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.59% 94.45%
CHEMBL206 P03372 Estrogen receptor alpha 93.44% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.51% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.91% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.69% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.26% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.12% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.67% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.82% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.39% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.76% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.59% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.44% 99.17%
CHEMBL268 P43235 Cathepsin K 81.48% 96.85%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.27% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.31% 93.99%

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.
Pleione formosana

Cross-Links

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PubChem 163186292
LOTUS LTS0008257
wikiData Q105004533