PlantaeDB Logo
Login Sign-up

2-[[8-(5-Ethyl-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-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

Top
Internal ID 0ef40dcd-1857-40c5-ad70-4a1472398cc9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[8-(5-ethyl-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(CCC(C)C1CCC2C3CCC4CC(CCC4(C3CCC2(C1)C)C)OC5C(C(C(C(O5)CO)O)O)O)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C3CCC4CC(CCC4(C3CCC2(C1)C)C)OC5C(C(C(C(O5)CO)O)O)O)C(C)C
InChI InChI=1S/C36H64O6/c1-7-23(21(2)3)9-8-22(4)24-10-13-28-27-12-11-25-18-26(41-34-33(40)32(39)31(38)30(20-37)42-34)14-17-36(25,6)29(27)15-16-35(28,5)19-24/h21-34,37-40H,7-20H2,1-6H3
InChI Key XZABPEQLKXMUBP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H64O6
Molecular Weight 592.90 g/mol
Exact Mass 592.47028976 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 9.10
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[8-(5-Ethyl-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6838 68.38%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7112 71.12%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8439 84.39%
OATP1B3 inhibitior + 0.8542 85.42%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9564 95.64%
P-glycoprotein inhibitior + 0.6143 61.43%
P-glycoprotein substrate - 0.5303 53.03%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.7827 78.27%
CYP2C9 inhibition - 0.8049 80.49%
CYP2C19 inhibition - 0.8116 81.16%
CYP2D6 inhibition - 0.9548 95.48%
CYP1A2 inhibition - 0.8021 80.21%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8981 89.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7373 73.73%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9210 92.10%
Skin irritation - 0.7565 75.65%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7593 75.93%
skin sensitisation - 0.9189 91.89%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.8205 82.05%
Acute Oral Toxicity (c) III 0.6344 63.44%
Estrogen receptor binding + 0.6341 63.41%
Androgen receptor binding + 0.6786 67.86%
Thyroid receptor binding - 0.5900 59.00%
Glucocorticoid receptor binding - 0.4899 48.99%
Aromatase binding + 0.5663 56.63%
PPAR gamma + 0.5563 55.63%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9170 91.70%

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
CHEMBL220 P22303 Acetylcholinesterase 99.10% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.14% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.57% 96.38%
CHEMBL237 P41145 Kappa opioid receptor 96.02% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.54% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.35% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.91% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 90.97% 93.18%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.43% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.74% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.16% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.91% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 85.05% 89.92%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.73% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.70% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.24% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.25% 96.47%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.11% 95.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.20% 89.62%

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.
Maesa lanceolata

Cross-Links

Top
PubChem 162961822
LOTUS LTS0116037
wikiData Q105344760