PlantaeDB Logo
Login Sign-up

2-[5-Hydroxy-6-(hydroxymethyl)-2-[[6-(4-hydroxy-3-methylbutyl)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 a4f522d9-733d-4807-9861-14f8a8e3ef1c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-6-(hydroxymethyl)-2-[[6-(4-hydroxy-3-methylbutyl)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)CO)OC
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)CO)OC
InChI InChI=1S/C46H76O18/c1-20(17-47)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)59-43-40(63-41-37(55)35(53)32(50)22(3)58-41)39(34(52)30(19-49)61-43)62-42-38(56)36(54)33(51)29(18-48)60-42/h7,20-22,24-43,47-56H,8-19H2,1-6H3
InChI Key YDURWQJGBGEELH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H76O18
Molecular Weight 917.10 g/mol
Exact Mass 916.50316557 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.18
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-2-[[6-(4-hydroxy-3-methylbutyl)-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7087 70.87%
Caco-2 - 0.8892 88.92%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8883 88.83%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8318 83.18%
P-glycoprotein inhibitior + 0.7305 73.05%
P-glycoprotein substrate + 0.6498 64.98%
CYP3A4 substrate + 0.7465 74.65%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9573 95.73%
CYP2C9 inhibition - 0.9148 91.48%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8921 89.21%
CYP2C8 inhibition + 0.7167 71.67%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5259 52.59%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8145 81.45%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8967 89.67%
Acute Oral Toxicity (c) I 0.4621 46.21%
Estrogen receptor binding + 0.8612 86.12%
Androgen receptor binding + 0.7126 71.26%
Thyroid receptor binding - 0.5621 56.21%
Glucocorticoid receptor binding - 0.5451 54.51%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.7511 75.11%
Honey bee toxicity - 0.6283 62.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8970 89.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.64% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.99% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.49% 93.56%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 88.96% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.20% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.90% 94.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.80% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.22% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.06% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.66% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.19% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.99% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.35% 94.75%

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.
Dracaena draco

Cross-Links

Top
PubChem 56658521
LOTUS LTS0034612
wikiData Q105347046