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5-acetyloxy-6-(3,15-diacetyloxy-7-methoxy-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 dcbffe0e-dd9c-41a9-97f1-da28b83f4a96
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(3,15-diacetyloxy-7-methoxy-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) CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)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(C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
InChI InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)
InChI Key GXKWNYCHKLAQPO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O9
Molecular Weight 644.80 g/mol
Exact Mass 644.39243336 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 9

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-methoxy-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 + 0.9898 98.98%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.6908 69.08%
OATP1B3 inhibitior - 0.4477 44.77%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9256 92.56%
P-glycoprotein inhibitior + 0.8322 83.22%
P-glycoprotein substrate - 0.5608 56.08%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9125 91.25%
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 + 0.7228 72.28%
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 - 0.9090 90.90%
Skin irritation + 0.5898 58.98%
Skin corrosion - 0.9679 96.79%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5367 53.67%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6084 60.84%
skin sensitisation - 0.7657 76.57%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6592 65.92%
Acute Oral Toxicity (c) III 0.7717 77.17%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7264 72.64%
Thyroid receptor binding + 0.5432 54.32%
Glucocorticoid receptor binding + 0.8530 85.30%
Aromatase binding + 0.8098 80.98%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5610 56.10%
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 98.70% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL240 Q12809 HERG 95.55% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.61% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.61% 85.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.73% 95.69%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 87.61% 92.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.24% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.45% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.23% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.01% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.25% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 84.97% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.16% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.00% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.17% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 83.12% 97.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.70% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.41% 98.75%
CHEMBL5028 O14672 ADAM10 81.39% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.30% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.27% 89.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.06% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.01% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.31% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.09% 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 162863888
LOTUS LTS0159788
wikiData Q104167569