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[(1R,2R,3S,4R,6S,8S,9R,10R,12S,14S,15R,18R)-10-acetyloxy-14-chloro-2,12-dihydroxy-4,9,18-trimethyl-13-methylidene-17-oxo-5,16,19-trioxapentacyclo[10.6.1.01,15.03,9.04,6]nonadecan-8-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 a7c13907-3428-4b2c-9d09-738d35af2f0e
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name [(1R,2R,3S,4R,6S,8S,9R,10R,12S,14S,15R,18R)-10-acetyloxy-14-chloro-2,12-dihydroxy-4,9,18-trimethyl-13-methylidene-17-oxo-5,16,19-trioxapentacyclo[10.6.1.01,15.03,9.04,6]nonadecan-8-yl] acetate
SMILES (Canonical) CC1C(=O)OC2C13C(C4C5(C(O5)CC(C4(C(CC(O3)(C(=C)C2Cl)O)OC(=O)C)C)OC(=O)C)C)O
SMILES (Isomeric) C[C@H]1C(=O)O[C@@H]2[C@]13[C@@H]([C@H]4[C@@]5([C@@H](O5)C[C@@H]([C@@]4([C@@H](C[C@](O3)(C(=C)[C@@H]2Cl)O)OC(=O)C)C)OC(=O)C)C)O
InChI InChI=1S/C24H31ClO10/c1-9-16(25)19-24(10(2)20(29)33-19)18(28)17-21(5,15(32-12(4)27)8-23(9,30)35-24)13(31-11(3)26)7-14-22(17,6)34-14/h10,13-19,28,30H,1,7-8H2,2-6H3/t10-,13-,14-,15+,16-,17+,18+,19-,21+,22-,23-,24+/m0/s1
InChI Key MGZIJJVRXUVFHH-FXFFXEEGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H31ClO10
Molecular Weight 514.90 g/mol
Exact Mass 514.1605749 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3S,4R,6S,8S,9R,10R,12S,14S,15R,18R)-10-acetyloxy-14-chloro-2,12-dihydroxy-4,9,18-trimethyl-13-methylidene-17-oxo-5,16,19-trioxapentacyclo[10.6.1.01,15.03,9.04,6]nonadecan-8-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 + 0.9818 98.18%
Caco-2 - 0.7688 76.88%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5378 53.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.8908 89.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5988 59.88%
P-glycoprotein inhibitior + 0.5752 57.52%
P-glycoprotein substrate + 0.5234 52.34%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8697 86.97%
CYP3A4 inhibition - 0.6722 67.22%
CYP2C9 inhibition - 0.8661 86.61%
CYP2C19 inhibition - 0.8141 81.41%
CYP2D6 inhibition - 0.9165 91.65%
CYP1A2 inhibition - 0.8469 84.69%
CYP2C8 inhibition + 0.4611 46.11%
CYP inhibitory promiscuity - 0.8919 89.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8457 84.57%
Carcinogenicity (trinary) Danger 0.4815 48.15%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6309 63.09%
Skin corrosion - 0.8944 89.44%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5897 58.97%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5460 54.60%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7965 79.65%
Acute Oral Toxicity (c) III 0.3801 38.01%
Estrogen receptor binding + 0.7747 77.47%
Androgen receptor binding + 0.6557 65.57%
Thyroid receptor binding + 0.5627 56.27%
Glucocorticoid receptor binding + 0.7037 70.37%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.6230 62.30%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9893 98.93%

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 95.60% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.50% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.19% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.03% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.58% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.51% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.27% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.73% 91.07%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.67% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.89% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.82% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.31% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.23% 97.28%

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.
There are no matching plants.

Cross-Links

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PubChem 101117914
LOTUS LTS0115789
wikiData Q105163681