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3-[14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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

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Internal ID 94bf2b1e-3350-4715-88d0-e9712e37805c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-[14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC)O
InChI InChI=1S/C31H46O8/c1-17-25(33)26(35-4)27(36-5)28(38-17)39-20-8-11-29(2)19(15-20)6-7-23-22(29)9-12-30(3)21(10-13-31(23,30)34)18-14-24(32)37-16-18/h10,14,17,19-20,22-23,25-28,33-34H,6-9,11-13,15-16H2,1-5H3
InChI Key RICACBKPZFLFFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O8
Molecular Weight 546.70 g/mol
Exact Mass 546.31926842 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7552 75.52%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8327 83.27%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8950 89.50%
OATP1B3 inhibitior + 0.9669 96.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7394 73.94%
P-glycoprotein inhibitior + 0.6449 64.49%
P-glycoprotein substrate + 0.7245 72.45%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.9307 93.07%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.8908 89.08%
CYP2C8 inhibition - 0.5983 59.83%
CYP inhibitory promiscuity - 0.9083 90.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4946 49.46%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9402 94.02%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.6779 67.79%
Human Ether-a-go-go-Related Gene inhibition + 0.6540 65.40%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7202 72.02%
Acute Oral Toxicity (c) I 0.7754 77.54%
Estrogen receptor binding + 0.7535 75.35%
Androgen receptor binding + 0.7830 78.30%
Thyroid receptor binding - 0.5051 50.51%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.7125 71.25%
PPAR gamma + 0.5890 58.90%
Honey bee toxicity - 0.5925 59.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9566 95.66%

Targets

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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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.60% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.02% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.63% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.28% 92.94%
CHEMBL1871 P10275 Androgen Receptor 90.21% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.08% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 87.29% 95.93%
CHEMBL2581 P07339 Cathepsin D 86.62% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.55% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.34% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.96% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.69% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.57% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.76% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.98% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.66% 97.14%

Plants that contains it

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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.
Nerium oleander

Cross-Links

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PubChem 85110738
LOTUS LTS0259743
wikiData Q105236754