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[(1'R,3R,4'S,5R,8R,9R,10R,12R,13R,14R,17R)-12-acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] 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 cd215781-7063-4e58-a9f3-13662c015baf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1'R,3R,4'S,5R,8R,9R,10R,12R,13R,14R,17R)-12-acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate
SMILES (Canonical) CCOC(C)(C)C12CCC(O1)(C3(O2)CCC4(C3C(CC5C4(CCC6C5(CCC(C6(C)C)OC(=O)C)C)C)OC(=O)C)C)C
SMILES (Isomeric) CCOC(C)(C)[C@]12CC[C@](O1)([C@@]3(O2)CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@H](C6(C)C)OC(=O)C)C)C)OC(=O)C)C)C
InChI InChI=1S/C36H58O7/c1-12-39-30(6,7)36-20-18-34(11,42-36)35(43-36)19-17-33(10)28(35)24(40-22(2)37)21-26-31(8)15-14-27(41-23(3)38)29(4,5)25(31)13-16-32(26,33)9/h24-28H,12-21H2,1-11H3/t24-,25+,26-,27-,28+,31+,32-,33-,34+,35-,36-/m1/s1
InChI Key QVKYLQCSMQSINY-SAAGHGFTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O7
Molecular Weight 602.80 g/mol
Exact Mass 602.41825418 g/mol
Topological Polar Surface Area (TPSA) 80.30 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.38
H-Bond Acceptor 7
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 [(1'R,3R,4'S,5R,8R,9R,10R,12R,13R,14R,17R)-12-acetyloxy-1'-(2-ethoxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 - 0.7692 76.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8108 81.08%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9524 95.24%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9485 94.85%
P-glycoprotein inhibitior + 0.7642 76.42%
P-glycoprotein substrate - 0.6184 61.84%
CYP3A4 substrate + 0.7366 73.66%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7925 79.25%
CYP2C9 inhibition - 0.8014 80.14%
CYP2C19 inhibition - 0.7573 75.73%
CYP2D6 inhibition - 0.9430 94.30%
CYP1A2 inhibition - 0.9032 90.32%
CYP2C8 inhibition + 0.6436 64.36%
CYP inhibitory promiscuity - 0.8515 85.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7382 73.82%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6552 65.52%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7061 70.61%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.5527 55.27%
Acute Oral Toxicity (c) III 0.6094 60.94%
Estrogen receptor binding + 0.6999 69.99%
Androgen receptor binding + 0.7287 72.87%
Thyroid receptor binding + 0.5557 55.57%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding + 0.7473 74.73%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.6418 64.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9823 98.23%

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 98.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.13% 82.69%
CHEMBL1914 P06276 Butyrylcholinesterase 88.36% 95.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.96% 82.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.87% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.53% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.34% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.25% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.85% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.78% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.63% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.20% 95.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.58% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.43% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.35% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.87% 89.50%
CHEMBL5028 O14672 ADAM10 81.19% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.74% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.26% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.03% 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.
Cleome amblyocarpa

Cross-Links

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PubChem 102066547
LOTUS LTS0123305
wikiData Q105228722