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[(3S,8S,9S,10R,11R,13R,14S,15R,17R)-11,15-dihydroxy-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

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 46b85498-89bd-4858-9128-19c7ec0b8c5d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,8S,9S,10R,11R,13R,14S,15R,17R)-11,15-dihydroxy-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES (Canonical) CCC(=O)OC1CCC2(C3C(CC4(C(CC(C4C3C(=O)C=C2C1)O)C(C)CCC(CCO)C(C)C)C)O)C
SMILES (Isomeric) CCC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@H](C[C@@]4([C@H](C[C@H]([C@H]4[C@@H]3C(=O)C=C2C1)O)[C@H](C)CC[C@H](CCO)C(C)C)C)O)C
InChI InChI=1S/C32H52O6/c1-7-27(37)38-22-10-12-31(5)21(14-22)15-24(34)28-29-25(35)16-23(32(29,6)17-26(36)30(28)31)19(4)8-9-20(11-13-33)18(2)3/h15,18-20,22-23,25-26,28-30,33,35-36H,7-14,16-17H2,1-6H3/t19-,20-,22+,23-,25-,26-,28+,29+,30+,31+,32-/m1/s1
InChI Key NDIQXCIOODMJSQ-IPMCJYKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O6
Molecular Weight 532.80 g/mol
Exact Mass 532.37638937 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.08
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9S,10R,11R,13R,14S,15R,17R)-11,15-dihydroxy-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.7723 77.23%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8570 85.70%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8415 84.15%
OATP1B3 inhibitior + 0.9147 91.47%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.5115 51.15%
BSEP inhibitior + 0.7435 74.35%
P-glycoprotein inhibitior + 0.6261 62.61%
P-glycoprotein substrate + 0.7457 74.57%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 0.7976 79.76%
CYP2D6 substrate - 0.9044 90.44%
CYP3A4 inhibition - 0.5804 58.04%
CYP2C9 inhibition - 0.8430 84.30%
CYP2C19 inhibition - 0.9417 94.17%
CYP2D6 inhibition - 0.8783 87.83%
CYP1A2 inhibition - 0.8954 89.54%
CYP2C8 inhibition + 0.5458 54.58%
CYP inhibitory promiscuity - 0.6837 68.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6671 66.71%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9423 94.23%
Skin irritation + 0.7087 70.87%
Skin corrosion - 0.9634 96.34%
Ames mutagenesis - 0.7360 73.60%
Human Ether-a-go-go-Related Gene inhibition - 0.5191 51.91%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7092 70.92%
skin sensitisation - 0.8723 87.23%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7633 76.33%
Acute Oral Toxicity (c) III 0.8582 85.82%
Estrogen receptor binding + 0.7748 77.48%
Androgen receptor binding + 0.7870 78.70%
Thyroid receptor binding - 0.6040 60.40%
Glucocorticoid receptor binding + 0.7144 71.44%
Aromatase binding + 0.6238 62.38%
PPAR gamma + 0.5409 54.09%
Honey bee toxicity - 0.7358 73.58%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9965 99.65%

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 98.76% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.55% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.32% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 97.49% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.79% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.20% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.76% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.48% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.49% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.07% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.67% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 86.25% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.83% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.63% 94.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.23% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.42% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 84.02% 98.59%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.53% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.79% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.75% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.46% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.99% 96.90%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.72% 94.62%

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 101277411
LOTUS LTS0211754
wikiData Q105177563