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2-[2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-12-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 530869cf-7ecb-463e-ad1e-eedc13768cbe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-12-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)OO)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)OO)O)C)O)C)C
InChI InChI=1S/C42H72O15/c1-37(2,57-52)13-9-14-42(8,51)21-10-16-41(7)28(21)22(45)18-26-39(5)15-12-27(38(3,4)25(39)11-17-40(26,41)6)55-36-34(32(49)30(47)24(20-44)54-36)56-35-33(50)31(48)29(46)23(19-43)53-35/h9,13,21-36,43-52H,10-12,14-20H2,1-8H3
InChI Key AYMHVZBATCNDEX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.62
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-12-hydroxy-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 + 0.5627 56.27%
Caco-2 - 0.8841 88.41%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6365 63.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7911 79.11%
OATP1B3 inhibitior + 0.8884 88.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.6547 65.47%
P-glycoprotein inhibitior + 0.7696 76.96%
P-glycoprotein substrate - 0.7613 76.13%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.9413 94.13%
CYP2C9 inhibition - 0.8698 86.98%
CYP2C19 inhibition - 0.8543 85.43%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.6674 66.74%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.6823 68.23%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6745 67.45%
Human Ether-a-go-go-Related Gene inhibition + 0.8218 82.18%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6446 64.46%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7795 77.95%
Acute Oral Toxicity (c) I 0.4658 46.58%
Estrogen receptor binding + 0.7378 73.78%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding - 0.5655 56.55%
Glucocorticoid receptor binding + 0.6957 69.57%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.7426 74.26%
Honey bee toxicity - 0.5613 56.13%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9060 90.60%

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 96.62% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.03% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.84% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.83% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.44% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.20% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.77% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.75% 97.79%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.71% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.31% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.10% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.56% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.53% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.49% 96.61%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.19% 97.36%
CHEMBL1977 P11473 Vitamin D receptor 83.96% 99.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.61% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.41% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.95% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.85% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.48% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.14% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.05% 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 73298974
LOTUS LTS0062416
wikiData Q104921214