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[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate

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 fc0d033b-78f7-4525-aa4a-bb6eaed13820
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H73NO12/c1-27(17-20-35(52)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(33(51)24-46(34,8)32(31)23-36(53)48(30,47)10)61-38(55)26-45(7,58)25-37(54)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-53,57-58H,17-26H2,1-11H3,(H,49,54)
InChI Key YNPPVMNLWLFSDD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H73NO12
Molecular Weight 856.10 g/mol
Exact Mass 855.51327676 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9610 96.10%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8034 80.34%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9772 97.72%
P-glycoprotein inhibitior + 0.7575 75.75%
P-glycoprotein substrate + 0.8177 81.77%
CYP3A4 substrate + 0.7521 75.21%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition - 0.7996 79.96%
CYP2C9 inhibition - 0.5731 57.31%
CYP2C19 inhibition - 0.5868 58.68%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.7071 70.71%
CYP2C8 inhibition + 0.7434 74.34%
CYP inhibitory promiscuity - 0.5948 59.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.7124 71.24%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7271 72.71%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6375 63.75%
Acute Oral Toxicity (c) III 0.4474 44.74%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.7581 75.81%
Thyroid receptor binding + 0.6267 62.67%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.8001 80.01%
Honey bee toxicity - 0.5958 59.58%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9874 98.74%

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
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.29% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.13% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.84% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.38% 94.08%
CHEMBL5028 O14672 ADAM10 91.81% 97.50%
CHEMBL240 Q12809 HERG 91.47% 89.76%
CHEMBL2996 Q05655 Protein kinase C delta 91.30% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.03% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.96% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.73% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.37% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.17% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.06% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.33% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.86% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.81% 89.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.47% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.36% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.74% 97.14%
CHEMBL2535 P11166 Glucose transporter 83.52% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.40% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.91% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.89% 95.89%

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 162815023
LOTUS LTS0256535
wikiData Q104201881