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NCGC00385693-01_C32H48O8_Propanedioic acid, mono[12-(acetyloxy)-4,4,8,10,14-pentamethyl-17-(tetrahydro-2-methyl-5-oxo-2-furanyl)gonan-3-yl] ester

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 0f3f8389-755f-4f01-85bc-7f3952ada576
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C5(CCC(=O)O5)C)C)C)(C)C)OC(=O)CC(=O)O)C
SMILES (Isomeric) CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C5(CCC(=O)O5)C)C)C)(C)C)OC(=O)CC(=O)O)C
InChI InChI=1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)
InChI Key COUZJTKJINDPEN-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O8
Molecular Weight 560.70 g/mol
Exact Mass 560.33491849 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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NCGC00385693-01
3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
NCGC00385693-01_C32H48O8_Propanedioic acid, mono[12-(acetyloxy)-4,4,8,10,14-pentamethyl-17-(tetrahydro-2-methyl-5-oxo-2-furanyl)gonan-3-yl] ester

2D Structure

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2D Structure of NCGC00385693-01_C32H48O8_Propanedioic acid, mono[12-(acetyloxy)-4,4,8,10,14-pentamethyl-17-(tetrahydro-2-methyl-5-oxo-2-furanyl)gonan-3-yl] ester

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 - 0.7691 76.91%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7482 74.82%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.7905 79.05%
OATP1B3 inhibitior + 0.8405 84.05%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8695 86.95%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate - 0.5637 56.37%
CYP3A4 substrate + 0.7442 74.42%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.8770 87.70%
CYP3A4 inhibition - 0.6435 64.35%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.8665 86.65%
CYP2D6 inhibition - 0.9681 96.81%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition + 0.5973 59.73%
CYP inhibitory promiscuity - 0.9495 94.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6735 67.35%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.5636 56.36%
Skin corrosion - 0.8828 88.28%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7470 74.70%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7174 71.74%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7108 71.08%
Acute Oral Toxicity (c) I 0.4995 49.95%
Estrogen receptor binding + 0.7337 73.37%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding - 0.5231 52.31%
Glucocorticoid receptor binding + 0.7436 74.36%
Aromatase binding + 0.7637 76.37%
PPAR gamma + 0.6955 69.55%
Honey bee toxicity - 0.7385 73.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9861 98.61%

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 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.21% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.10% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.72% 91.19%
CHEMBL2581 P07339 Cathepsin D 88.58% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.86% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.44% 96.38%
CHEMBL2996 Q05655 Protein kinase C delta 85.60% 97.79%
CHEMBL5028 O14672 ADAM10 85.14% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.58% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.50% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.40% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.13% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.76% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.68% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.50% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.14% 97.09%

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.
Betula pendula

Cross-Links

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PubChem 56776408
LOTUS LTS0179296
wikiData Q104967312