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5-acetyloxy-6-(3,15-diacetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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 34efbcd6-bf7d-4bd7-b0d9-2d6599872b32
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(3,15-diacetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)
InChI Key CJPRYGHXZADIKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O9
Molecular Weight 630.80 g/mol
Exact Mass 630.37678330 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 6.17
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.8185 81.85%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7032 70.32%
OATP1B3 inhibitior - 0.3495 34.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9308 93.08%
P-glycoprotein inhibitior + 0.8088 80.88%
P-glycoprotein substrate - 0.6108 61.08%
CYP3A4 substrate + 0.6861 68.61%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.9079 90.79%
CYP3A4 inhibition - 0.7659 76.59%
CYP2C9 inhibition - 0.8967 89.67%
CYP2C19 inhibition - 0.9479 94.79%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8725 87.25%
CYP2C8 inhibition + 0.7234 72.34%
CYP inhibitory promiscuity - 0.8098 80.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6929 69.29%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9162 91.62%
Skin irritation + 0.7286 72.86%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5869 58.69%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5834 58.34%
skin sensitisation - 0.7222 72.22%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7912 79.12%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding + 0.7307 73.07%
Androgen receptor binding + 0.7147 71.47%
Thyroid receptor binding - 0.4904 49.04%
Glucocorticoid receptor binding + 0.8288 82.88%
Aromatase binding + 0.8168 81.68%
PPAR gamma + 0.7379 73.79%
Honey bee toxicity - 0.6944 69.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5610 56.10%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.87% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL240 Q12809 HERG 93.06% 89.76%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.68% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 90.42% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 88.79% 92.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.15% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.10% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.78% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.71% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.43% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.47% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.70% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.26% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.22% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.21% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.13% 95.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.01% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.55% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.09% 99.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.01% 89.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.55% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.20% 95.50%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 80.14% 95.71%

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 162977778
LOTUS LTS0195335
wikiData Q103817788