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5-Acetyloxy-6-(7,15-dihydroxy-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 49cd1467-0be3-4b09-9b47-c8fd44595431
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-acetyloxy-6-(7,15-dihydroxy-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)O)C)C)O)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)O)C)C)O)C(CC=C(C)C(=O)O)OC(=O)C
InChI InChI=1S/C32H48O7/c1-17(28(37)38)9-10-23(39-19(3)33)18(2)21-15-26(36)32(8)27-20(11-14-31(21,32)7)30(6)13-12-25(35)29(4,5)24(30)16-22(27)34/h9,18,21-24,26,34,36H,10-16H2,1-8H3,(H,37,38)
InChI Key QFZCKICULPSVST-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 6
H-Bond Donor 3
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-(7,15-dihydroxy-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 - 0.7456 74.56%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8615 86.15%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.7582 75.82%
OATP1B3 inhibitior - 0.3495 34.95%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9024 90.24%
P-glycoprotein inhibitior + 0.6880 68.80%
P-glycoprotein substrate - 0.6055 60.55%
CYP3A4 substrate + 0.6646 66.46%
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 + 0.6634 66.34%
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 - 0.9259 92.59%
Skin irritation + 0.7286 72.86%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4379 43.79%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6247 62.47%
skin sensitisation - 0.7222 72.22%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8241 82.41%
Acute Oral Toxicity (c) III 0.7156 71.56%
Estrogen receptor binding + 0.7053 70.53%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.5158 51.58%
Glucocorticoid receptor binding + 0.8200 82.00%
Aromatase binding + 0.8104 81.04%
PPAR gamma + 0.6377 63.77%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5535 55.35%
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 98.78% 89.76%
CHEMBL284 P27487 Dipeptidyl peptidase IV 98.47% 95.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.65% 85.30%
CHEMBL340 P08684 Cytochrome P450 3A4 88.41% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.92% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.72% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.25% 95.56%
CHEMBL1914 P06276 Butyrylcholinesterase 84.92% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.66% 93.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.24% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.01% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.86% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.62% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.36% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.45% 100.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.87% 92.95%
CHEMBL2996 Q05655 Protein kinase C delta 80.52% 97.79%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.50% 92.29%

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 163014523
LOTUS LTS0199696
wikiData Q104195779