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2-[[12,16-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 e49a10e7-9a0e-4f20-900c-d0199444c1c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[12,16-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)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1C(CC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O)C
InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)27-21(39)17-35(7)26(27)20(38)16-24-33(5)14-12-25(32(3,4)23(33)11-15-34(24,35)6)45-31-30(42)29(41)28(40)22(18-37)44-31/h10,20-31,37-43H,9,11-18H2,1-8H3
InChI Key ZRGHNDNHXKDPQF-UHFFFAOYSA-N
Popularity 1 reference 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-[[12,16-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 - 0.8452 84.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7286 72.86%
OATP2B1 inhibitior - 0.5827 58.27%
OATP1B1 inhibitior + 0.7999 79.99%
OATP1B3 inhibitior + 0.8549 85.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6542 65.42%
BSEP inhibitior - 0.5659 56.59%
P-glycoprotein inhibitior + 0.9050 90.50%
P-glycoprotein substrate - 0.8590 85.90%
CYP3A4 substrate + 0.7258 72.58%
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 + 0.6225 62.25%
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 - 0.9155 91.55%
Skin irritation - 0.5508 55.08%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7694 76.94%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6067 60.67%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7232 72.32%
Acute Oral Toxicity (c) I 0.4826 48.26%
Estrogen receptor binding + 0.6582 65.82%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding - 0.5295 52.95%
Glucocorticoid receptor binding + 0.6084 60.84%
Aromatase binding + 0.6756 67.56%
PPAR gamma + 0.6492 64.92%
Honey bee toxicity - 0.5633 56.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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 96.12% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.84% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.11% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.16% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.36% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.91% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.73% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.63% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 89.47% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.04% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.02% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.94% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.61% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 87.41% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.51% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 86.27% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.43% 85.14%
CHEMBL1977 P11473 Vitamin D receptor 83.73% 99.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.72% 97.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.51% 97.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.17% 100.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 83.16% 96.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.66% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.15% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.32% 95.83%

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.
Commiphora confusa

Cross-Links

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PubChem 73114244
LOTUS LTS0242834
wikiData Q105381953