PlantaeDB Logo
Login Sign-up

2-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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

Top
Internal ID 4a41de00-6ee2-458d-8fcb-b2947b5fd5f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
InChI InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3
InChI Key HJRVLGWTJSLQIG-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H70O13
Molecular Weight 771.00 g/mol
Exact Mass 770.48164228 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.76
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7409 74.09%
Caco-2 - 0.8847 88.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8440 84.40%
OATP1B3 inhibitior + 0.8566 85.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5344 53.44%
P-glycoprotein inhibitior + 0.7760 77.60%
P-glycoprotein substrate - 0.5366 53.66%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.9623 96.23%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8831 88.31%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition + 0.6638 66.38%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6375 63.75%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.5820 58.20%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7940 79.40%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.7067 70.67%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8319 83.19%
Acute Oral Toxicity (c) I 0.6012 60.12%
Estrogen receptor binding + 0.7271 72.71%
Androgen receptor binding + 0.7200 72.00%
Thyroid receptor binding - 0.5693 56.93%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.6886 68.86%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.5941 59.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9532 95.32%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.88% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.36% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.53% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.82% 85.31%
CHEMBL1914 P06276 Butyrylcholinesterase 93.28% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.48% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.21% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.82% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.39% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.86% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.51% 92.94%
CHEMBL5957 P21589 5'-nucleotidase 85.09% 97.78%
CHEMBL2581 P07339 Cathepsin D 84.06% 98.95%
CHEMBL1871 P10275 Androgen Receptor 83.62% 96.43%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 83.60% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.54% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 83.54% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.36% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.15% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.82% 80.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.81% 97.36%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.48% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.89% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 80.55% 95.38%

Plants that contains it

Top
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.
Aralia elata
Panax ginseng

Cross-Links

Top
PubChem 72809424
LOTUS LTS0158740
wikiData Q105029404