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2-[[1,2-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 39f2a450-e240-4dea-b827-b590ac3c9fc5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[1,2-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C)C)O)C
InChI InChI=1S/C36H62O9/c1-19(2)10-9-15-35(7,43)21-13-16-33(5)20(21)11-12-24-34(33,6)17-14-23-32(3,4)30(28(41)29(42)36(23,24)8)45-31-27(40)26(39)25(38)22(18-37)44-31/h10,20-31,37-43H,9,11-18H2,1-8H3
InChI Key XINWIYRZMVOZCJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O9
Molecular Weight 638.90 g/mol
Exact Mass 638.43938355 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1,2-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8156 81.56%
Caco-2 - 0.8487 84.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7286 72.86%
OATP2B1 inhibitior - 0.7213 72.13%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.8549 85.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.7391 73.91%
P-glycoprotein inhibitior + 0.8531 85.31%
P-glycoprotein substrate - 0.7833 78.33%
CYP3A4 substrate + 0.6829 68.29%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.8866 88.66%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8288 82.88%
CYP2C8 inhibition + 0.5756 57.56%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7170 71.70%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.5508 55.08%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7787 77.87%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5970 59.70%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) I 0.4826 48.26%
Estrogen receptor binding + 0.6374 63.74%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5392 53.92%
Glucocorticoid receptor binding + 0.5985 59.85%
Aromatase binding + 0.6809 68.09%
PPAR gamma + 0.6535 65.35%
Honey bee toxicity - 0.6339 63.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9437 94.37%

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 99.11% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.56% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.21% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.80% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.58% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.36% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.30% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.02% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 85.28% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.89% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.33% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.81% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.28% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.33% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL1977 P11473 Vitamin D receptor 80.66% 99.43%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 85278362
LOTUS LTS0157705
wikiData Q105328613