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5-Acetyloxy-6-(7-hydroxy-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 035112c5-90dd-4c26-9d9e-49a936dd411a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(7-hydroxy-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(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(CC=C(C)C(=O)O)OC(=O)C
SMILES (Isomeric) CC(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)C(CC=C(C)C(=O)O)OC(=O)C
InChI InChI=1S/C32H48O6/c1-18(28(36)37)9-10-24(38-20(3)33)19(2)21-11-16-32(8)27-22(12-15-31(21,32)7)30(6)14-13-26(35)29(4,5)25(30)17-23(27)34/h9,19,21,23-25,34H,10-17H2,1-8H3,(H,36,37)
InChI Key NQOCOYQAQQQJKJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.26
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Acetyloxy-6-(7-hydroxy-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 + 0.9910 99.10%
Caco-2 - 0.7195 71.95%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.7695 76.95%
OATP1B3 inhibitior - 0.3495 34.95%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9082 90.82%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate - 0.6434 64.34%
CYP3A4 substrate + 0.6757 67.57%
CYP2C9 substrate - 0.7791 77.91%
CYP2D6 substrate - 0.9072 90.72%
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 + 0.6784 67.84%
CYP inhibitory promiscuity - 0.8098 80.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6929 69.29%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9249 92.49%
Skin irritation + 0.7286 72.86%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6460 64.60%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5788 57.88%
skin sensitisation - 0.7222 72.22%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7779 77.79%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding + 0.7677 76.77%
Androgen receptor binding + 0.7260 72.60%
Thyroid receptor binding + 0.5577 55.77%
Glucocorticoid receptor binding + 0.8547 85.47%
Aromatase binding + 0.8295 82.95%
PPAR gamma + 0.6670 66.70%
Honey bee toxicity - 0.7146 71.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5435 54.35%
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
CHEMBL240 Q12809 HERG 98.82% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.64% 95.69%
CHEMBL2581 P07339 Cathepsin D 95.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.45% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.98% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.06% 93.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 86.38% 85.30%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.46% 92.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.17% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.00% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.34% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.32% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.05% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.44% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 81.03% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.48% 99.17%

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 78117430
LOTUS LTS0020399
wikiData Q104179914