PlantaeDB Logo
Login Sign-up

[2,11-Dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-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 81f1cdcc-7c85-43e5-b60b-00b9453b53a1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h14,17,19,22,24-25,27-29,34-35H,3,10-13,15-16H2,1-2,4-9H3,(H,36,37,38)
InChI Key BGABDSBXSCYPTK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H50O8S
Molecular Weight 594.80 g/mol
Exact Mass 594.32263972 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.57
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
A-108835; L-681512-1

2D Structure

Top
2D Structure of [2,11-Dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9574 95.74%
Caco-2 - 0.8027 80.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4860 48.60%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9008 90.08%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6455 64.55%
P-glycoprotein inhibitior + 0.6940 69.40%
P-glycoprotein substrate + 0.6503 65.03%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8916 89.16%
CYP2C9 inhibition - 0.7883 78.83%
CYP2C19 inhibition - 0.7516 75.16%
CYP2D6 inhibition - 0.8669 86.69%
CYP1A2 inhibition - 0.7823 78.23%
CYP2C8 inhibition + 0.5450 54.50%
CYP inhibitory promiscuity - 0.7737 77.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) + 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9325 93.25%
Skin irritation - 0.7284 72.84%
Skin corrosion - 0.8664 86.64%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5150 51.50%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8179 81.79%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8167 81.67%
Acute Oral Toxicity (c) III 0.6105 61.05%
Estrogen receptor binding + 0.6804 68.04%
Androgen receptor binding + 0.6743 67.43%
Thyroid receptor binding - 0.5181 51.81%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.7071 70.71%
PPAR gamma + 0.5801 58.01%
Honey bee toxicity - 0.5744 57.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5556 55.56%
Fish aquatic toxicity + 1.0000 100.00%

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 98.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.23% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.20% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.75% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.96% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.62% 93.56%
CHEMBL4444 P04070 Vitamin K-dependent protein C 86.83% 93.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.20% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.50% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.14% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.23% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.03% 94.73%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.77% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.39% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.47% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.54% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.48% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.28% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.04% 91.07%

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 14633168
LOTUS LTS0178784
wikiData Q103816723