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5-Acetyloxy-6-(15-acetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[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 0f7e72a3-76ac-4127-a326-b733e32d3a09
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(15-acetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILES (Canonical) CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
SMILES (Isomeric) CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
InChI InChI=1S/C35H52O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-29(43-22(4)37)35(9)30-23(13-16-34(24,35)8)33(7)15-14-28(38)32(5,6)27(33)18-26(30)41-10/h11,20,24-27,29H,12-18H2,1-10H3,(H,39,40)
InChI Key QTHJBQZEVGXHJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O8
Molecular Weight 600.80 g/mol
Exact Mass 600.36621861 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 7
H-Bond Donor 1
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-(15-acetyloxy-7-methoxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[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 + 0.9898 98.98%
Caco-2 - 0.7728 77.28%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.7219 72.19%
OATP1B1 inhibitior + 0.7307 73.07%
OATP1B3 inhibitior - 0.4477 44.77%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9473 94.73%
P-glycoprotein inhibitior + 0.8321 83.21%
P-glycoprotein substrate - 0.5383 53.83%
CYP3A4 substrate + 0.6958 69.58%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.9103 91.03%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.8295 82.95%
CYP2C19 inhibition - 0.9085 90.85%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7318 73.18%
CYP2C8 inhibition + 0.7099 70.99%
CYP inhibitory promiscuity - 0.8238 82.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9620 96.20%
Carcinogenicity (trinary) Non-required 0.6937 69.37%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9106 91.06%
Skin irritation + 0.5898 58.98%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.5291 52.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5221 52.21%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.7657 76.57%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6349 63.49%
Acute Oral Toxicity (c) III 0.7717 77.17%
Estrogen receptor binding + 0.7611 76.11%
Androgen receptor binding + 0.7020 70.20%
Thyroid receptor binding + 0.5570 55.70%
Glucocorticoid receptor binding + 0.8526 85.26%
Aromatase binding + 0.8002 80.02%
PPAR gamma + 0.7397 73.97%
Honey bee toxicity - 0.6536 65.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5065 50.65%
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
CHEMBL240 Q12809 HERG 97.89% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.43% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.86% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.09% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.62% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.13% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 90.77% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.66% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.08% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 84.87% 97.05%
CHEMBL1907 P15144 Aminopeptidase N 84.83% 93.31%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.41% 85.30%
CHEMBL1914 P06276 Butyrylcholinesterase 83.44% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.71% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.66% 92.29%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.49% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.40% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.05% 99.17%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.92% 92.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.78% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.71% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.62% 93.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.55% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.39% 97.79%

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.
There are no matching plants.

Cross-Links

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PubChem 162815868
LOTUS LTS0182582
wikiData Q104196176