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[2,12-dihydroxy-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-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-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 df94ac88-a0bb-42cf-bfe8-2291af6c62f5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2,12-dihydroxy-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-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)
InChI Key ZEGGEDOMPWZJBY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H69NO11
Molecular Weight 812.00 g/mol
Exact Mass 811.48706202 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.91
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,12-dihydroxy-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-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-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 + 0.9539 95.39%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5379 53.79%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.8120 81.20%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9671 96.71%
P-glycoprotein inhibitior + 0.7594 75.94%
P-glycoprotein substrate + 0.7242 72.42%
CYP3A4 substrate + 0.7564 75.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8536 85.36%
CYP3A4 inhibition + 0.5133 51.33%
CYP2C9 inhibition - 0.6771 67.71%
CYP2C19 inhibition - 0.6593 65.93%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.7976 79.76%
CYP2C8 inhibition + 0.7930 79.30%
CYP inhibitory promiscuity + 0.5394 53.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5368 53.68%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7200 72.00%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.6708 67.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6470 64.70%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8244 82.44%
Acute Oral Toxicity (c) III 0.4162 41.62%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.6012 60.12%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.6313 63.13%
PPAR gamma + 0.7928 79.28%
Honey bee toxicity - 0.6508 65.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9651 96.51%

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 99.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.95% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.82% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL204 P00734 Thrombin 96.53% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.13% 97.14%
CHEMBL3891 P07384 Calpain 1 91.68% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.74% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.73% 92.62%
CHEMBL5028 O14672 ADAM10 89.27% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.67% 91.07%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.34% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.79% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.46% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.45% 95.50%
CHEMBL2535 P11166 Glucose transporter 85.30% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.98% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.80% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.74% 95.89%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.33% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.85% 95.71%
CHEMBL226 P30542 Adenosine A1 receptor 82.09% 95.93%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.60% 98.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.31% 92.67%

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 72977951
LOTUS LTS0010001
wikiData Q104202328