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[(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,18-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-16-yl] butanoate

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 9599d103-ad84-4a0d-98b5-62f48e1b2048
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,18-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-16-yl] butanoate
SMILES (Canonical) CCCC(=O)OC1CC(C2(C(C1(C)OC(=O)C)C(C3(C(C(=O)OC3C(C(=C)C4C(C2OC(=O)C)O4)Cl)C)O)OC(=O)C)C)OC(=O)C
SMILES (Isomeric) CCCC(=O)O[C@@H]1C[C@@H]([C@]2([C@H]([C@]1(C)OC(=O)C)[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@H]4[C@H]([C@@H]2OC(=O)C)O4)Cl)C)O)OC(=O)C)C)OC(=O)C
InChI InChI=1S/C32H43ClO14/c1-10-11-21(38)44-20-12-19(41-15(4)34)30(8)25(31(20,9)47-18(7)37)28(43-17(6)36)32(40)14(3)29(39)46-26(32)22(33)13(2)23-24(45-23)27(30)42-16(5)35/h14,19-20,22-28,40H,2,10-12H2,1,3-9H3/t14-,19-,20+,22-,23+,24+,25+,26-,27-,28-,30-,31+,32-/m0/s1
InChI Key HFMJFWLSIYQXIC-VPWKJMAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H43ClO14
Molecular Weight 687.10 g/mol
Exact Mass 686.2341337 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.08
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,5R,7S,8R,11R,12R,13S,14S,15S,16R,18S)-2,13,15,18-tetraacetyloxy-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadecan-16-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9903 99.03%
Caco-2 - 0.8163 81.63%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5832 58.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8064 80.64%
OATP1B3 inhibitior + 0.8004 80.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8732 87.32%
P-glycoprotein inhibitior + 0.7875 78.75%
P-glycoprotein substrate + 0.6016 60.16%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition - 0.5596 55.96%
CYP2C9 inhibition - 0.7503 75.03%
CYP2C19 inhibition - 0.7763 77.63%
CYP2D6 inhibition - 0.8867 88.67%
CYP1A2 inhibition - 0.6823 68.23%
CYP2C8 inhibition + 0.6385 63.85%
CYP inhibitory promiscuity - 0.8613 86.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8401 84.01%
Carcinogenicity (trinary) Non-required 0.4184 41.84%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8925 89.25%
Skin irritation - 0.5758 57.58%
Skin corrosion - 0.8613 86.13%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4631 46.31%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.7775 77.75%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6787 67.87%
Acute Oral Toxicity (c) III 0.5431 54.31%
Estrogen receptor binding + 0.7384 73.84%
Androgen receptor binding + 0.6700 67.00%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.7440 74.40%
Aromatase binding + 0.7075 70.75%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6153 61.53%
Fish aquatic toxicity + 0.9955 99.55%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.23% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.97% 91.19%
CHEMBL2581 P07339 Cathepsin D 90.79% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.78% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.11% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.93% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.94% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.01% 82.50%
CHEMBL299 P17252 Protein kinase C alpha 83.46% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.24% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 81.46% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 81.32% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.97% 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 21585463
LOTUS LTS0117506
wikiData Q105027390