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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] 3-hydroxy-5-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-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 eb6b5b3f-4328-4f07-a3f6-a9e0bd9af15a
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] 3-hydroxy-5-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H71NO11/c1-26(16-19-33(49)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(31(48)23-44(32,7)30(29)22-34(50)46(28,45)9)58-36(52)25-43(6,56)24-35(51)47-37(40(54)57-10)38(53)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-50,53,55-56H,16-25H2,1-10H3,(H,47,51)
InChI Key DVXZCCHCRYPQLU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H71NO11
Molecular Weight 814.10 g/mol
Exact Mass 813.50271208 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.06
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 14

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] 3-hydroxy-5-[(1-hydroxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-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 - 0.8615 86.15%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
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 + 0.9425 94.25%
P-glycoprotein inhibitior + 0.7564 75.64%
P-glycoprotein substrate + 0.7932 79.32%
CYP3A4 substrate + 0.7441 74.41%
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 + 0.7033 70.33%
CYP inhibitory promiscuity - 0.5948 59.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7124 71.24%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3655 36.55%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7329 73.29%
Acute Oral Toxicity (c) III 0.4474 44.74%
Estrogen receptor binding + 0.7994 79.94%
Androgen receptor binding + 0.7544 75.44%
Thyroid receptor binding + 0.5990 59.90%
Glucocorticoid receptor binding + 0.7725 77.25%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.7827 78.27%
Honey bee toxicity - 0.6268 62.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.24% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.18% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL5028 O14672 ADAM10 91.59% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.69% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.92% 93.56%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 87.15% 93.85%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 86.53% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.98% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 85.43% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.23% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.65% 94.45%
CHEMBL2535 P11166 Glucose transporter 84.50% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.18% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.11% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.53% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.01% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.92% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.99% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.62% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.20% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.13% 99.23%

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 162830540
LOTUS LTS0212500
wikiData Q103818744