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CID 85219323

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 cea13013-4ac3-4a8d-9667-3a6dea31cae9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 9-acetyloxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O5/c1-20(2)22-11-16-32(28(36)37-8)17-18-33(19-34)23(27(22)32)9-10-25-30(6)14-13-26(38-21(3)35)29(4,5)24(30)12-15-31(25,33)7/h22-27,34H,1,9-19H2,2-8H3
InChI Key XQEGNJRCYISSOX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O5
Molecular Weight 528.80 g/mol
Exact Mass 528.38147475 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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3-Acetoxy-27-hydroxy-20(29)-lupen-28-oic acid methyl ester
methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 71307350

2D Structure

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2D Structure of CID 85219323

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.6998 69.98%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8887 88.87%
OATP2B1 inhibitior - 0.7099 70.99%
OATP1B1 inhibitior + 0.8269 82.69%
OATP1B3 inhibitior - 0.2971 29.71%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5354 53.54%
BSEP inhibitior + 0.6972 69.72%
P-glycoprotein inhibitior - 0.4421 44.21%
P-glycoprotein substrate - 0.6285 62.85%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.6220 62.20%
CYP2C9 inhibition - 0.6970 69.70%
CYP2C19 inhibition - 0.8661 86.61%
CYP2D6 inhibition - 0.9459 94.59%
CYP1A2 inhibition - 0.8268 82.68%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.8153 81.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9820 98.20%
Carcinogenicity (trinary) Non-required 0.7086 70.86%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.5687 56.87%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4066 40.66%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7808 78.08%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7127 71.27%
Acute Oral Toxicity (c) III 0.7144 71.44%
Estrogen receptor binding + 0.6749 67.49%
Androgen receptor binding + 0.7796 77.96%
Thyroid receptor binding - 0.5144 51.44%
Glucocorticoid receptor binding + 0.7537 75.37%
Aromatase binding + 0.6843 68.43%
PPAR gamma + 0.6188 61.88%
Honey bee toxicity - 0.6479 64.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9968 99.68%

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 98.18% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.25% 91.11%
CHEMBL233 P35372 Mu opioid receptor 90.06% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 89.78% 91.19%
CHEMBL204 P00734 Thrombin 88.55% 96.01%
CHEMBL2996 Q05655 Protein kinase C delta 88.35% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.64% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.60% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.64% 92.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.51% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.26% 91.24%
CHEMBL2581 P07339 Cathepsin D 86.12% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.50% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.36% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.35% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.83% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.83% 95.89%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.83% 95.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.92% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.47% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.05% 96.09%
CHEMBL5028 O14672 ADAM10 81.77% 97.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.62% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.18% 95.36%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.95% 87.16%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.72% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.65% 96.77%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.45% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.23% 96.90%

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.
Peganum nigellastrum

Cross-Links

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PubChem 85219323
LOTUS LTS0037692
wikiData Q105339647