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(1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16.9.1.11,19.02,11.05,7.05,10.014,18.017,22.020,25]nonacosane-9,15,24,29-tetrone

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 9a4b3b09-1ba4-4560-b686-d1258f35daac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16.9.1.11,19.02,11.05,7.05,10.014,18.017,22.020,25]nonacosane-9,15,24,29-tetrone
SMILES (Canonical) CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C89CC8CC(=O)C9(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C
SMILES (Isomeric) C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]89C[C@H]8CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C
InChI InChI=1S/C28H32O10/c1-22-9-17-24(3)28-18(22)19(31)27(38-28,35-10-14(22)20(32)36-17)13-7-16(30)25-8-11(25)6-15(29)23(25,2)12(13)4-5-26(28,34)21(33)37-24/h11-14,16-18,30,34H,4-10H2,1-3H3/t11-,12+,13-,14+,16-,17-,18+,22-,23+,24+,25+,26+,27-,28+/m1/s1
InChI Key NGJUDKAJZIRZMA-KRIPHWHSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O10
Molecular Weight 528.50 g/mol
Exact Mass 528.19954721 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,5R,7S,10R,11S,14R,17S,18R,19S,20S,22R,25S)-4,14-dihydroxy-10,17,20-trimethyl-16,23,27,28-tetraoxanonacyclo[16.9.1.11,19.02,11.05,7.05,10.014,18.017,22.020,25]nonacosane-9,15,24,29-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9257 92.57%
Caco-2 - 0.7323 73.23%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7713 77.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8377 83.77%
OATP1B3 inhibitior + 0.8891 88.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6967 69.67%
BSEP inhibitior - 0.4931 49.31%
P-glycoprotein inhibitior - 0.4616 46.16%
P-glycoprotein substrate + 0.6498 64.98%
CYP3A4 substrate + 0.7201 72.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.8241 82.41%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.9111 91.11%
CYP2D6 inhibition - 0.9654 96.54%
CYP1A2 inhibition - 0.8467 84.67%
CYP2C8 inhibition + 0.5580 55.80%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9197 91.97%
Skin irritation - 0.5724 57.24%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6047 60.47%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6268 62.68%
skin sensitisation - 0.9184 91.84%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6683 66.83%
Acute Oral Toxicity (c) I 0.4369 43.69%
Estrogen receptor binding + 0.8228 82.28%
Androgen receptor binding + 0.7905 79.05%
Thyroid receptor binding + 0.5880 58.80%
Glucocorticoid receptor binding + 0.7947 79.47%
Aromatase binding + 0.7809 78.09%
PPAR gamma + 0.6075 60.75%
Honey bee toxicity - 0.7079 70.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9356 93.56%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.80% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.93% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 91.34% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL2039 P27338 Monoamine oxidase B 90.27% 92.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 86.92% 95.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.58% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.77% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.48% 85.11%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.17% 88.84%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.35% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.68% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.27% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.15% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.67% 91.11%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.18% 95.00%

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.
Physalis minima

Cross-Links

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PubChem 162984863
LOTUS LTS0014717
wikiData Q105178968