PlantaeDB Logo
Login Sign-up

12beta-Hydroxyscillirosidin

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 eeed33f8-4ab9-4f47-9596-c4921747686a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [(3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H34O8/c1-14(27)34-19-12-25(31)20(23(2)8-6-16(28)10-18(19)23)11-21(29)24(3)17(7-9-26(24,25)32)15-4-5-22(30)33-13-15/h4-5,10,13,16-17,19-21,28-29,31-32H,6-9,11-12H2,1-3H3/t16-,17+,19+,20+,21+,23-,24-,25-,26+/m0/s1
InChI Key VISZQEIOBOOGPB-XCLWKKTASA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H34O8
Molecular Weight 474.50 g/mol
Exact Mass 474.22536804 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
[(3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
((3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-yl) acetate
RefChem:78340
6beta-Acetoxy-3beta,8beta,12beta,14beta-tetrahydroxybufa-4,20,22-trienolide
154233-95-1

2D Structure

Top
2D Structure of 12beta-Hydroxyscillirosidin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.7575 75.75%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7603 76.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.8608 86.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9571 95.71%
BSEP inhibitior + 0.9016 90.16%
P-glycoprotein inhibitior - 0.5210 52.10%
P-glycoprotein substrate - 0.5334 53.34%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 0.8145 81.45%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.7259 72.59%
CYP2C9 inhibition - 0.8503 85.03%
CYP2C19 inhibition - 0.8473 84.73%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.7837 78.37%
CYP2C8 inhibition + 0.5225 52.25%
CYP inhibitory promiscuity - 0.9064 90.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5926 59.26%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.5494 54.94%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6816 68.16%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7700 77.00%
Acute Oral Toxicity (c) I 0.6366 63.66%
Estrogen receptor binding + 0.8420 84.20%
Androgen receptor binding + 0.7014 70.14%
Thyroid receptor binding - 0.5351 53.51%
Glucocorticoid receptor binding + 0.7778 77.78%
Aromatase binding + 0.7563 75.63%
PPAR gamma + 0.5321 53.21%
Honey bee toxicity - 0.7880 78.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9960 99.60%

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 96.80% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.48% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.95% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.91% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.68% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL2581 P07339 Cathepsin D 86.08% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.30% 89.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.24% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.91% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.49% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.25% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 82.16% 97.79%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.85% 97.28%
CHEMBL4208 P20618 Proteasome component C5 81.51% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.08% 100.00%

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.
Drimia altissima
Drimia elata
Drimia maritima

Cross-Links

Top
PubChem 637392
NPASS NPC295025
LOTUS LTS0145156
wikiData Q105287002