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[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-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 722d9009-c92e-4c3b-8671-6058c8bb4d2b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-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(48)42(4,5)55)28-20-21-45(8)29-17-18-32-41(2,3)39(53)31(23-44(32,7)30(29)22-34(49)46(28,45)9)58-36(51)25-43(6,56)24-35(50)47-37(40(54)57-10)38(52)27-14-12-11-13-15-27/h11-15,26,28,31-34,37-39,48-49,52-53,55-56H,16-25H2,1-10H3,(H,47,50)
InChI Key BKWGPNSHTAIBII-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)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-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 - 0.8626 86.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7986 79.86%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate + 0.7710 77.10%
CYP3A4 substrate + 0.7427 74.27%
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 + 0.7017 70.17%
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 - 0.9071 90.71%
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 + 0.6462 64.62%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6301 63.01%
Acute Oral Toxicity (c) III 0.4474 44.74%
Estrogen receptor binding + 0.7761 77.61%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.5738 57.38%
Glucocorticoid receptor binding + 0.7412 74.12%
Aromatase binding + 0.5710 57.10%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.8250 82.50%
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 99.25% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.09% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.38% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.19% 94.08%
CHEMBL5028 O14672 ADAM10 92.14% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.11% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.05% 94.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 88.33% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.30% 93.56%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.13% 93.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.71% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.44% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.02% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.64% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.49% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.79% 91.19%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.35% 95.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.47% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.83% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.77% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.41% 86.33%

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 162815029
LOTUS LTS0180243
wikiData Q103816827