PlantaeDB Logo
Login Sign-up

[2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

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 d469a126-9bca-4790-a63b-06ee353155f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3
InChI Key HNMGHQRTXRLDDA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O9
Molecular Weight 622.80 g/mol
Exact Mass 622.40808342 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9643 96.43%
Caco-2 - 0.8516 85.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7553 75.53%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.8850 88.50%
OATP1B3 inhibitior - 0.2276 22.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7007 70.07%
P-glycoprotein inhibitior + 0.6622 66.22%
P-glycoprotein substrate + 0.7370 73.70%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8805 88.05%
CYP3A4 inhibition - 0.7184 71.84%
CYP2C9 inhibition - 0.8258 82.58%
CYP2C19 inhibition - 0.8376 83.76%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.8398 83.98%
CYP2C8 inhibition + 0.6715 67.15%
CYP inhibitory promiscuity - 0.8267 82.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6732 67.32%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9310 93.10%
Skin irritation + 0.5976 59.76%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7732 77.32%
Human Ether-a-go-go-Related Gene inhibition - 0.3774 37.74%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5180 51.80%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8891 88.91%
Acute Oral Toxicity (c) I 0.4483 44.83%
Estrogen receptor binding + 0.6850 68.50%
Androgen receptor binding + 0.6773 67.73%
Thyroid receptor binding - 0.5918 59.18%
Glucocorticoid receptor binding + 0.5954 59.54%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.5913 59.13%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9810 98.10%

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 99.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.95% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.07% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 97.06% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.63% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.70% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.84% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 92.53% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.52% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.35% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.28% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.53% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.79% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.15% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 84.78% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.69% 89.05%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.46% 97.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.62% 89.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.74% 89.67%
CHEMBL5028 O14672 ADAM10 82.62% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.45% 98.05%
CHEMBL340 P08684 Cytochrome P450 3A4 82.20% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.12% 94.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.94% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.45% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%

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.
Ornithogalum saundersiae

Cross-Links

Top
PubChem 85130819
LOTUS LTS0177575
wikiData Q105030942