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6-(12,15-Diacetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-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 e4101459-4213-4172-b157-d30c542e6753
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(12,15-diacetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CC(C2(C1(C(C(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C)OC(=O)C
SMILES (Isomeric) CC(CCC=C(C)C(=O)O)C1CC(C2(C1(C(C(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C)OC(=O)C
InChI InChI=1S/C34H50O8/c1-18(11-10-12-19(2)30(39)40)23-17-26(41-20(3)35)33(8)22-13-14-24-31(5,6)25(37)15-16-32(24,7)27(22)28(38)29(34(23,33)9)42-21(4)36/h12,18,23-26,29,37H,10-11,13-17H2,1-9H3,(H,39,40)
InChI Key QLPXRZYNNFETED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O8
Molecular Weight 586.80 g/mol
Exact Mass 586.35056855 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.81
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-(12,15-Diacetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-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 + 0.9919 99.19%
Caco-2 - 0.7345 73.45%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8814 88.14%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.7516 75.16%
OATP1B3 inhibitior - 0.3808 38.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9479 94.79%
P-glycoprotein inhibitior + 0.7954 79.54%
P-glycoprotein substrate - 0.6203 62.03%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.9072 90.72%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.8409 84.09%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.9149 91.49%
CYP2C8 inhibition - 0.5608 56.08%
CYP inhibitory promiscuity - 0.8579 85.79%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9152 91.52%
Skin irritation + 0.7074 70.74%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5136 51.36%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7797 77.97%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7306 73.06%
Acute Oral Toxicity (c) IV 0.4454 44.54%
Estrogen receptor binding + 0.7090 70.90%
Androgen receptor binding + 0.7209 72.09%
Thyroid receptor binding + 0.5772 57.72%
Glucocorticoid receptor binding + 0.8376 83.76%
Aromatase binding + 0.8016 80.16%
PPAR gamma + 0.6721 67.21%
Honey bee toxicity - 0.7482 74.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.55% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.70% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.07% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.02% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.61% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 85.29% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.20% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.99% 97.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.62% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.49% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.27% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.94% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.56% 96.38%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.44% 96.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.43% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.11% 95.50%

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 163057203
LOTUS LTS0116947
wikiData Q104195945