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[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate

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 f15c4597-2e1e-4c76-829f-ea605a684bb2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC5C(C(C(CO5)O)O)O
SMILES (Isomeric) CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
InChI InChI=1S/C36H56O7/c1-20(2)21(3)9-10-22(31(41)43-32-30(40)29(39)26(37)19-42-32)23-13-17-36(8)25-11-12-27-33(4,5)28(38)15-16-34(27,6)24(25)14-18-35(23,36)7/h20,22-23,26-27,29-30,32,37,39-40H,3,9-19H2,1-2,4-8H3/t22-,23-,26-,27+,29+,30-,32+,34-,35-,36+/m1/s1
InChI Key CLWQVULZKKQARP-CSAJRJIWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H56O7
Molecular Weight 600.80 g/mol
Exact Mass 600.40260412 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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BDBM50292594
3-oxolanosta-8,24(31)-dien-21-oic acid 21-O-beta-D-xylopyranoside

2D Structure

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2D Structure of [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (2R)-6-methyl-5-methylidene-2-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8964 89.64%
Caco-2 - 0.7666 76.66%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8554 85.54%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.8451 84.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6850 68.50%
BSEP inhibitior - 0.5590 55.90%
P-glycoprotein inhibitior + 0.7046 70.46%
P-glycoprotein substrate - 0.5277 52.77%
CYP3A4 substrate + 0.7115 71.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.7512 75.12%
CYP2C9 inhibition - 0.7453 74.53%
CYP2C19 inhibition - 0.8683 86.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8334 83.34%
CYP2C8 inhibition + 0.6421 64.21%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7006 70.06%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9284 92.84%
Skin irritation + 0.5686 56.86%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.5332 53.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4565 45.65%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6069 60.69%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7226 72.26%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.6981 69.81%
Androgen receptor binding + 0.7333 73.33%
Thyroid receptor binding - 0.5237 52.37%
Glucocorticoid receptor binding + 0.7231 72.31%
Aromatase binding + 0.7057 70.57%
PPAR gamma + 0.5693 56.93%
Honey bee toxicity - 0.7197 71.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9930 99.30%

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 97.44% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.56% 95.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.97% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.63% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.93% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.20% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.56% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.29% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 87.37% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.35% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.23% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.02% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.92% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.90% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.79% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.24% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.20% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 84.66% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.00% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.10% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.76% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.68% 98.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.40% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.51% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%

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 11478935
LOTUS LTS0230250
wikiData Q104964045