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2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 e3a218c3-9ab8-47f0-8aad-f569f90f8aff
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
InChI InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,43)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3
InChI Key VCIATBKNMKVKOS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O11
Molecular Weight 670.90 g/mol
Exact Mass 670.42921279 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.76
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 + 0.7075 70.75%
Caco-2 - 0.8446 84.46%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6393 63.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.8990 89.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.5713 57.13%
P-glycoprotein inhibitior + 0.7209 72.09%
P-glycoprotein substrate - 0.6345 63.45%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.8665 86.65%
CYP2C9 inhibition - 0.8344 83.44%
CYP2C19 inhibition - 0.8452 84.52%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.8133 81.33%
CYP2C8 inhibition + 0.6552 65.52%
CYP inhibitory promiscuity - 0.9191 91.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.6466 64.66%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6116 61.16%
Human Ether-a-go-go-Related Gene inhibition + 0.7066 70.66%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7434 74.34%
Acute Oral Toxicity (c) III 0.3898 38.98%
Estrogen receptor binding + 0.6882 68.82%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding - 0.5190 51.90%
Glucocorticoid receptor binding + 0.6172 61.72%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.6878 68.78%
Honey bee toxicity - 0.5982 59.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9355 93.55%

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 97.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.25% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.97% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.92% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.89% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.33% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.08% 96.61%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.49% 92.94%
CHEMBL1977 P11473 Vitamin D receptor 86.37% 99.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.83% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.05% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.00% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.64% 95.50%
CHEMBL259 P32245 Melanocortin receptor 4 82.46% 95.38%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.96% 94.23%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.47% 90.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.71% 95.58%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.64% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.46% 95.56%

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.
Panax ginseng

Cross-Links

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PubChem 74079512
LOTUS LTS0124376
wikiData Q105283708