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[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-7,12,16-trimethyl-6-oxo-15-[(2S)-1-oxopropan-2-yl]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

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 7652acad-2984-4e46-ad5e-c3b913984fc4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-7,12,16-trimethyl-6-oxo-15-[(2S)-1-oxopropan-2-yl]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILES (Canonical) CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C=O)OC(=O)C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]35[C@@]2(C5)C=CC1=O)C)[C@H](C)C=O)OC(=O)C)C
InChI InChI=1S/C26H36O4/c1-15(13-27)22-20(30-17(3)28)12-24(5)21-7-6-18-16(2)19(29)8-9-25(18)14-26(21,25)11-10-23(22,24)4/h8-9,13,15-16,18,20-22H,6-7,10-12,14H2,1-5H3/t15-,16+,18+,20+,21+,22+,23-,24+,25-,26+/m1/s1
InChI Key GLICCCSLJVUODG-RKPPAALMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O4
Molecular Weight 412.60 g/mol
Exact Mass 412.26135963 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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SCHEMBL10103099

2D Structure

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2D Structure of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-7,12,16-trimethyl-6-oxo-15-[(2S)-1-oxopropan-2-yl]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.5615 56.15%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7112 71.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4791 47.91%
P-glycoprotein inhibitior + 0.5997 59.97%
P-glycoprotein substrate - 0.5873 58.73%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.7370 73.70%
CYP2C9 inhibition - 0.8386 83.86%
CYP2C19 inhibition - 0.8468 84.68%
CYP2D6 inhibition - 0.9658 96.58%
CYP1A2 inhibition - 0.8594 85.94%
CYP2C8 inhibition - 0.6226 62.26%
CYP inhibitory promiscuity - 0.9266 92.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9519 95.19%
Skin irritation + 0.5398 53.98%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7895 78.95%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.7528 75.28%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7729 77.29%
Acute Oral Toxicity (c) III 0.7394 73.94%
Estrogen receptor binding + 0.8737 87.37%
Androgen receptor binding + 0.7450 74.50%
Thyroid receptor binding + 0.7767 77.67%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.6957 69.57%
PPAR gamma + 0.5533 55.33%
Honey bee toxicity - 0.7674 76.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.85% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.52% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.89% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.50% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.12% 96.77%
CHEMBL2581 P07339 Cathepsin D 87.17% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.38% 91.19%
CHEMBL4208 P20618 Proteasome component C5 86.34% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.53% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL4072 P07858 Cathepsin B 85.00% 93.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.02% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.35% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.17% 82.69%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.96% 90.24%

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.
Neoboutonia melleri

Cross-Links

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PubChem 57332508
LOTUS LTS0263185
wikiData Q105010951