PlantaeDB Logo
Login Sign-up

2-methyl-6-[[4,4,10,13,14-pentamethyl-17-[6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhept-5-en-2-yl]-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]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 91b55637-9eed-4ee6-b00b-37a302ad741a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-methyl-6-[[4,4,10,13,14-pentamethyl-17-[6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhept-5-en-2-yl]-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CC=C4C3C(CC5(C4(CCC5C(C)CC(C=C(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)OC7C(C(C(C(O7)C)O)O)O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CC=C4C3C(CC5(C4(CCC5C(C)CC(C=C(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)OC7C(C(C(C(O7)C)O)O)O)C)O)O)O
InChI InChI=1S/C48H80O15/c1-21(2)18-26(61-42-39(55)36(52)33(49)23(4)58-42)19-22(3)27-14-17-47(10)28-12-13-30-45(7,8)31(63-44-41(57)38(54)35(51)25(6)60-44)15-16-46(30,9)32(28)29(20-48(27,47)11)62-43-40(56)37(53)34(50)24(5)59-43/h12,18,22-27,29-44,49-57H,13-17,19-20H2,1-11H3
InChI Key ZKPWXOABISUXRE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H80O15
Molecular Weight 897.10 g/mol
Exact Mass 896.54972184 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8885 88.85%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6646 66.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior - 0.2434 24.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6751 67.51%
P-glycoprotein inhibitior + 0.7590 75.90%
P-glycoprotein substrate + 0.5467 54.67%
CYP3A4 substrate + 0.7195 71.95%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.8757 87.57%
CYP2C9 inhibition - 0.8797 87.97%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9330 93.30%
CYP1A2 inhibition - 0.8598 85.98%
CYP2C8 inhibition + 0.7568 75.68%
CYP inhibitory promiscuity - 0.8589 85.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.5484 54.84%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.7144 71.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7358 73.58%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8075 80.75%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7947 79.47%
Acute Oral Toxicity (c) III 0.3615 36.15%
Estrogen receptor binding + 0.7345 73.45%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.6905 69.05%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.7637 76.37%
Honey bee toxicity - 0.6272 62.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.78% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.73% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.18% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.73% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.02% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.38% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.26% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.69% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.07% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.02% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.63% 97.25%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.46% 97.36%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.37% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 80.44% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.07% 99.17%

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.
Rhoiptelea chiliantha

Cross-Links

Top
PubChem 73821507
LOTUS LTS0193249
wikiData Q105378644