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CID 139586782

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 6559f3bf-aecf-442d-88e5-541b0579d796
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl (4R)-4-[(10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22,29H,9-17H2,1-8H3/t18-,20-,22?,29-,31+,32+,33+/m1/s1
InChI Key DGDZKQQCSYXYAZ-YGWKKTPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O8
Molecular Weight 570.70 g/mol
Exact Mass 570.31926842 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.14
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139586782

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 - 0.7186 71.86%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8601 86.01%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8076 80.76%
OATP1B3 inhibitior + 0.9665 96.65%
MATE1 inhibitior + 0.7800 78.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8293 82.93%
P-glycoprotein inhibitior + 0.8390 83.90%
P-glycoprotein substrate + 0.5552 55.52%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8967 89.67%
CYP3A4 inhibition - 0.7878 78.78%
CYP2C9 inhibition - 0.8093 80.93%
CYP2C19 inhibition - 0.8279 82.79%
CYP2D6 inhibition - 0.8988 89.88%
CYP1A2 inhibition - 0.9533 95.33%
CYP2C8 inhibition + 0.6073 60.73%
CYP inhibitory promiscuity - 0.6360 63.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8976 89.76%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9719 97.19%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3601 36.01%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8317 83.17%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7068 70.68%
Acute Oral Toxicity (c) III 0.5757 57.57%
Estrogen receptor binding + 0.7479 74.79%
Androgen receptor binding + 0.7260 72.60%
Thyroid receptor binding + 0.5593 55.93%
Glucocorticoid receptor binding + 0.8321 83.21%
Aromatase binding + 0.7659 76.59%
PPAR gamma + 0.6499 64.99%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.08% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.80% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.60% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.90% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.53% 82.69%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.73% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.77% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.74% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.95% 91.19%
CHEMBL1907 P15144 Aminopeptidase N 89.24% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.01% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.04% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.32% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 87.14% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.01% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.81% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.82% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.49% 100.00%
CHEMBL3045 P05771 Protein kinase C beta 83.26% 97.63%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.11% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.07% 82.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.93% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.17% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.89% 98.33%
CHEMBL230 P35354 Cyclooxygenase-2 81.70% 89.63%
CHEMBL236 P41143 Delta opioid receptor 81.34% 99.35%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.24% 97.29%
CHEMBL240 Q12809 HERG 80.57% 89.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.34% 90.08%

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 139586782
LOTUS LTS0216398
wikiData Q77514351