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14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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 11034969-fa8a-4f9f-842d-6f7c3177bf12
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O9/c1-17-25(34)26(36-3)27(37-4)28(39-17)40-20-7-11-30(16-32)19(14-20)5-6-23-22(30)8-10-29(2)21(9-12-31(23,29)35)18-13-24(33)38-15-18/h13,16-17,19-23,25-28,34-35H,5-12,14-15H2,1-4H3
InChI Key RWMIDFKXUZOZMK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O9
Molecular Weight 562.70 g/mol
Exact Mass 562.31418304 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-hydroxy-3-(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8454 84.54%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.9331 93.31%
OATP1B3 inhibitior + 0.9726 97.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8364 83.64%
BSEP inhibitior + 0.8121 81.21%
P-glycoprotein inhibitior + 0.6678 66.78%
P-glycoprotein substrate + 0.7387 73.87%
CYP3A4 substrate + 0.7090 70.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8989 89.89%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9043 90.43%
CYP2C19 inhibition - 0.9471 94.71%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition - 0.5569 55.69%
CYP inhibitory promiscuity - 0.9394 93.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4628 46.28%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9463 94.63%
Skin irritation + 0.4943 49.43%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.5824 58.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6810 68.10%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7246 72.46%
skin sensitisation - 0.9150 91.50%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5580 55.80%
Acute Oral Toxicity (c) I 0.8422 84.22%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.8166 81.66%
Thyroid receptor binding - 0.5381 53.81%
Glucocorticoid receptor binding + 0.7252 72.52%
Aromatase binding + 0.5895 58.95%
PPAR gamma + 0.5357 53.57%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9692 96.92%

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 98.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.09% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.07% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.05% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.13% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.89% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.54% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.07% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.35% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.88% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.34% 85.14%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.05% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.69% 89.00%
CHEMBL4208 P20618 Proteasome component C5 86.61% 90.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.86% 91.38%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.32% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.30% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.45% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.36% 95.89%

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.
Streblus asper

Cross-Links

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PubChem 162882271
LOTUS LTS0180002
wikiData Q105246574