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2-[16-hydroxy-3-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

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 3baa9b3f-66f7-4d03-98bb-569ba765446d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[16-hydroxy-3-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H60O8/c1-22(2)23(3)11-12-24(33(42)43)32-27(39)19-38(9)26-13-14-28-34(4,5)29(46-31(41)21-35(6,44)20-30(40)45-10)16-17-36(28,7)25(26)15-18-37(32,38)8/h22,24,27-29,32,39,44H,3,11-21H2,1-2,4-10H3,(H,42,43)
InChI Key QDAFVTFMFWMYRP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O8
Molecular Weight 644.90 g/mol
Exact Mass 644.42881887 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.02
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[16-hydroxy-3-(3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 - 0.8167 81.67%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8384 83.84%
OATP2B1 inhibitior - 0.5683 56.83%
OATP1B1 inhibitior + 0.7448 74.48%
OATP1B3 inhibitior - 0.5500 55.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.8767 87.67%
P-glycoprotein inhibitior + 0.7646 76.46%
P-glycoprotein substrate + 0.5401 54.01%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.7364 73.64%
CYP2C9 inhibition - 0.7503 75.03%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9588 95.88%
CYP1A2 inhibition - 0.8154 81.54%
CYP2C8 inhibition + 0.6654 66.54%
CYP inhibitory promiscuity - 0.8871 88.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6849 68.49%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9155 91.55%
Skin irritation + 0.5726 57.26%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis - 0.5578 55.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5796 57.96%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8009 80.09%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8388 83.88%
Acute Oral Toxicity (c) I 0.5789 57.89%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.7539 75.39%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.7639 76.39%
PPAR gamma + 0.6316 63.16%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.74% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.58% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.53% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.58% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.94% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.28% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.80% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.49% 99.17%
CHEMBL5028 O14672 ADAM10 85.34% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.19% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.59% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.03% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.56% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.60% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.09% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.90% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 81.29% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.27% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.24% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.19% 96.90%

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 162815051
LOTUS LTS0109256
wikiData Q104195695