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[14-formyl-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-20-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

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Internal ID 5d2f9708-6cda-431b-b5e2-30ed0a48fd46
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [14-formyl-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-20-yl] acetate
SMILES (Canonical) CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)O
SMILES (Isomeric) CC1CC(C2(C(O1)OC3CC4=CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)O
InChI InChI=1S/C31H40O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h4,9,14-15,19-24,26-27,34,36-37H,5-8,10-13H2,1-3H3
InChI Key DXQPSTQSSWLUJC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H40O11
Molecular Weight 588.60 g/mol
Exact Mass 588.25706209 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [14-formyl-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-20-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9659 96.59%
Caco-2 - 0.8469 84.69%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8982 89.82%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8545 85.45%
P-glycoprotein inhibitior + 0.7176 71.76%
P-glycoprotein substrate + 0.7528 75.28%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8990 89.90%
CYP3A4 inhibition - 0.8452 84.52%
CYP2C9 inhibition - 0.8923 89.23%
CYP2C19 inhibition - 0.9435 94.35%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.9038 90.38%
CYP2C8 inhibition + 0.7461 74.61%
CYP inhibitory promiscuity - 0.9589 95.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4354 43.54%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9370 93.70%
Skin irritation + 0.5956 59.56%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4378 43.78%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.9170 91.70%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7535 75.35%
Acute Oral Toxicity (c) I 0.8250 82.50%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7786 77.86%
Thyroid receptor binding - 0.5750 57.50%
Glucocorticoid receptor binding + 0.7234 72.34%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.5969 59.69%
Honey bee toxicity - 0.6012 60.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9871 98.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.78% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.43% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.27% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.91% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.02% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.96% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 90.21% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.67% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.95% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.08% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.06% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.99% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.82% 97.28%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.48% 97.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.47% 85.30%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.47% 99.23%
CHEMBL5028 O14672 ADAM10 83.07% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.40% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.43% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.23% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.17% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 80.66% 95.93%

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.
Asclepias vestita

Cross-Links

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PubChem 162952954
LOTUS LTS0173705
wikiData Q104991155