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(2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-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 91388279-e560-4ec8-bbe8-94c03055c2a2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H58O8/c1-21(2)10-9-11-23(32(41)45-31-30(40)27(39)20-43-33(31)42)24-14-18-37(8)26-12-13-28-34(4,5)29(44-22(3)38)16-17-35(28,6)25(26)15-19-36(24,37)7/h10,23-24,27-31,33,39-40,42H,9,11-20H2,1-8H3
InChI Key CMOURCLAHTYFHZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H58O8
Molecular Weight 630.80 g/mol
Exact Mass 630.41316880 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.01
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,4,5-trihydroxyoxan-3-yl) 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9426 94.26%
Caco-2 - 0.8322 83.22%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8723 87.23%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior - 0.4677 46.77%
OATP1B3 inhibitior + 0.8669 86.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6600 66.00%
BSEP inhibitior + 0.6830 68.30%
P-glycoprotein inhibitior + 0.7894 78.94%
P-glycoprotein substrate - 0.5184 51.84%
CYP3A4 substrate + 0.7212 72.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.8537 85.37%
CYP2C9 inhibition - 0.7789 77.89%
CYP2C19 inhibition - 0.9335 93.35%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8757 87.57%
CYP2C8 inhibition + 0.6424 64.24%
CYP inhibitory promiscuity - 0.9449 94.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6864 68.64%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9243 92.43%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5778 57.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6462 64.62%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6285 62.85%
skin sensitisation - 0.8860 88.60%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7533 75.33%
Acute Oral Toxicity (c) III 0.4924 49.24%
Estrogen receptor binding + 0.7204 72.04%
Androgen receptor binding + 0.7578 75.78%
Thyroid receptor binding - 0.5520 55.20%
Glucocorticoid receptor binding + 0.7658 76.58%
Aromatase binding + 0.7382 73.82%
PPAR gamma + 0.6010 60.10%
Honey bee toxicity - 0.6876 68.76%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9845 98.45%

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 97.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.73% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.44% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.25% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.54% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.72% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.04% 91.24%
CHEMBL5028 O14672 ADAM10 84.88% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.16% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.83% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.75% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.64% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.60% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.57% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.43% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.31% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.95% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.24% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.47% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.30% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163065200
LOTUS LTS0060196
wikiData Q103817871