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5-[[3-acetyloxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic 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 84902930-af64-4da6-bd62-5e1ee13ce64a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[[3-acetyloxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC(=O)OC1C(CC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C5CCC(OC5O)C(C)(C)O)C)C)C)OC(=O)CC(C)(CC(=O)O)O
SMILES (Isomeric) CC(=O)OC1C(CC2(C(C1(C)C)CCC3=C2CCC4(C3(CCC4C5CCC(OC5O)C(C)(C)O)C)C)C)OC(=O)CC(C)(CC(=O)O)O
InChI InChI=1S/C38H60O10/c1-21(39)46-31-26(47-30(42)20-35(6,45)19-29(40)41)18-36(7)24-15-17-37(8)23(22-10-13-28(34(4,5)44)48-32(22)43)14-16-38(37,9)25(24)11-12-27(36)33(31,2)3/h22-23,26-28,31-32,43-45H,10-20H2,1-9H3,(H,40,41)
InChI Key RVPGLMCNLJJUEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H60O10
Molecular Weight 676.90 g/mol
Exact Mass 676.41864811 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[3-acetyloxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9662 96.62%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8065 80.65%
OATP2B1 inhibitior - 0.5757 57.57%
OATP1B1 inhibitior + 0.7965 79.65%
OATP1B3 inhibitior + 0.8083 80.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8192 81.92%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate - 0.5253 52.53%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.5623 56.23%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8979 89.79%
CYP2C8 inhibition + 0.7090 70.90%
CYP inhibitory promiscuity - 0.8397 83.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9126 91.26%
Skin irritation + 0.5450 54.50%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5683 56.83%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7623 76.23%
Acute Oral Toxicity (c) I 0.7438 74.38%
Estrogen receptor binding + 0.6939 69.39%
Androgen receptor binding + 0.7499 74.99%
Thyroid receptor binding - 0.5387 53.87%
Glucocorticoid receptor binding + 0.7193 71.93%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6489 64.89%
Honey bee toxicity - 0.6531 65.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9893 98.93%

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 98.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.82% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.21% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.48% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.37% 100.00%
CHEMBL5028 O14672 ADAM10 87.56% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.56% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.15% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.57% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.05% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 83.85% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.11% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.92% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.58% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.24% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.21% 99.17%
CHEMBL259 P32245 Melanocortin receptor 4 81.09% 95.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.98% 94.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.24% 97.28%

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 163052146
LOTUS LTS0051227
wikiData Q104196982