PlantaeDB Logo
Login Sign-up

1,2,14-trihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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 2ab64915-747e-4678-8177-53a6bbdcf146
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1,2,14-trihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O13/c1-29(2,42)9-8-22(36)32(5,43)21-7-11-33(44)16-12-18(35)17-13-19(45-28-26(40)25(39)23(37)20(14-34)46-28)24(38)27(41)31(17,4)15(16)6-10-30(21,33)3/h12,15,17,19-28,34,36-44H,6-11,13-14H2,1-5H3
InChI Key WEFOERUBAJFLLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H54O13
Molecular Weight 658.80 g/mol
Exact Mass 658.35644177 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -1.35
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1,2,14-trihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8385 83.85%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8728 87.28%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6123 61.23%
P-glycoprotein inhibitior + 0.6595 65.95%
P-glycoprotein substrate - 0.5209 52.09%
CYP3A4 substrate + 0.7188 71.88%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.5272 52.72%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9248 92.48%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7285 72.85%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5121 51.21%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8517 85.17%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7481 74.81%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding - 0.5588 55.88%
Glucocorticoid receptor binding + 0.6175 61.75%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.6152 61.52%
Honey bee toxicity - 0.7079 70.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9645 96.45%

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 99.46% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.41% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.74% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.41% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.05% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.79% 96.61%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.41% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.64% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 88.24% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.84% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.49% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.16% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.28% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 84.36% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.14% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.45% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.15% 97.28%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.12% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.14% 94.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.12% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.64% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.58% 96.47%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.54% 90.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.30% 93.04%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.40% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.31% 91.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.09% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.05% 92.50%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163011670
LOTUS LTS0270145
wikiData Q105302963