PlantaeDB Logo
Login Sign-up

5-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-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 516d6d4c-ba95-4291-b51e-928f1140f6f6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 5-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(CCC6(C5(CCC4=C3)O)O)C7=COC(=O)C=C7)C)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CCC6(C(CCC6(C5(CCC4=C3)O)O)C7=COC(=O)C=C7)C)C)C)O)O)O
InChI InChI=1S/C36H52O13/c1-17-25(38)26(39)28(41)32(46-17)49-30-18(2)47-31(29(42)27(30)40)48-21-8-11-33(3)20(15-21)7-13-35(43)23(33)10-12-34(4)22(9-14-36(34,35)44)19-5-6-24(37)45-16-19/h5-6,15-18,21-23,25-32,38-44H,7-14H2,1-4H3
InChI Key UZPUJZIMEFTBBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H52O13
Molecular Weight 692.80 g/mol
Exact Mass 692.34079171 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9598 95.98%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7620 76.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8356 83.56%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9321 93.21%
BSEP inhibitior + 0.7256 72.56%
P-glycoprotein inhibitior + 0.6990 69.90%
P-glycoprotein substrate - 0.5878 58.78%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.6387 63.87%
CYP inhibitory promiscuity - 0.8738 87.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5173 51.73%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.5499 54.99%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6992 69.92%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5924 59.24%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7281 72.81%
Acute Oral Toxicity (c) II 0.7732 77.32%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.7311 73.11%
Thyroid receptor binding - 0.5340 53.40%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.7115 71.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9934 99.34%

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 96.04% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.91% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.73% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.50% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.29% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.98% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.24% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.45% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.95% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.00% 97.36%
CHEMBL4208 P20618 Proteasome component C5 81.92% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.09% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.74% 93.99%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.61% 87.67%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.20% 89.67%

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 maritima

Cross-Links

Top
PubChem 85237582
LOTUS LTS0230640
wikiData Q105282386