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3-[(1R,3R,4S,7R,10R,11S,12S,17R,19S,23R,27R)-10,11-dihydroxy-3,7-dimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-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 cf4a35ce-940c-4519-b9ae-52102a2776d1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 14-hydroxysteroids
IUPAC Name 3-[(1R,3R,4S,7R,10R,11S,12S,17R,19S,23R,27R)-10,11-dihydroxy-3,7-dimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36O9/c1-26-12-21-20(37-25-29(38-21)23(6-8-33-25)35-14-36-29)10-16(26)3-4-18-17(26)5-7-27(2)19(11-22(30)28(18,27)32)15-9-24(31)34-13-15/h9-11,17-18,20-23,25,30,32H,3-8,12-14H2,1-2H3/t17-,18-,20+,21+,22+,23+,25-,26-,27+,28+,29-/m0/s1
InChI Key JSDHSHRUWUICQY-FBWJZJPLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O9
Molecular Weight 528.60 g/mol
Exact Mass 528.23593272 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1R,3R,4S,7R,10R,11S,12S,17R,19S,23R,27R)-10,11-dihydroxy-3,7-dimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-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 + 0.9528 95.28%
Caco-2 - 0.7668 76.68%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8785 87.85%
OATP2B1 inhibitior - 0.7179 71.79%
OATP1B1 inhibitior + 0.8563 85.63%
OATP1B3 inhibitior + 0.9545 95.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.5857 58.57%
P-glycoprotein substrate + 0.6746 67.46%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8962 89.62%
CYP3A4 inhibition - 0.8251 82.51%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.9029 90.29%
CYP2D6 inhibition - 0.9104 91.04%
CYP1A2 inhibition - 0.8516 85.16%
CYP2C8 inhibition + 0.7126 71.26%
CYP inhibitory promiscuity - 0.9310 93.10%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4639 46.39%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.5752 57.52%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6330 63.30%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5751 57.51%
skin sensitisation - 0.8874 88.74%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5737 57.37%
Acute Oral Toxicity (c) I 0.4733 47.33%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.8036 80.36%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.7272 72.72%
PPAR gamma + 0.5758 57.58%
Honey bee toxicity - 0.6708 67.08%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9822 98.22%

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 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.35% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.03% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.52% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.35% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.56% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.35% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 90.75% 83.82%
CHEMBL1871 P10275 Androgen Receptor 88.85% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.35% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 87.66% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.62% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.83% 94.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.45% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.05% 89.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.19% 95.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.84% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.10% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163066124
LOTUS LTS0045212
wikiData Q105134286