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[(1R,2R,3S,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-3-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 bcd7e097-1bc4-4e2e-9ff9-1f81a1554c4d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,2R,3S,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17-,19-,20+,21+,22+,23+,24-,25-,27+,28+,29?,30+,31-,32+/m1/s1
InChI Key SKISMDCNTKLSHQ-DHYJYXKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O11
Molecular Weight 604.70 g/mol
Exact Mass 604.28836222 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3S,4S,5R,6S,7S,9R,10R,11S,14R,15R,16R,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-3-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 + 0.9369 93.69%
Caco-2 - 0.7832 78.32%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7555 75.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7168 71.68%
BSEP inhibitior + 0.7825 78.25%
P-glycoprotein inhibitior + 0.6439 64.39%
P-glycoprotein substrate + 0.5110 51.10%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8542 85.42%
CYP3A4 inhibition - 0.6788 67.88%
CYP2C9 inhibition - 0.7589 75.89%
CYP2C19 inhibition - 0.8589 85.89%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.8039 80.39%
CYP2C8 inhibition + 0.6623 66.23%
CYP inhibitory promiscuity - 0.8500 85.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6351 63.51%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.6230 62.30%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6473 64.73%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5096 50.96%
skin sensitisation - 0.8658 86.58%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.7529 75.29%
Acute Oral Toxicity (c) III 0.3764 37.64%
Estrogen receptor binding + 0.7638 76.38%
Androgen receptor binding + 0.7501 75.01%
Thyroid receptor binding - 0.5386 53.86%
Glucocorticoid receptor binding + 0.6546 65.46%
Aromatase binding + 0.7910 79.10%
PPAR gamma + 0.6465 64.65%
Honey bee toxicity - 0.7997 79.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9889 98.89%

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 96.71% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.79% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.58% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 89.57% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 88.87% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.10% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.94% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.88% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.66% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.52% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.29% 94.45%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 84.94% 95.27%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.65% 93.04%
CHEMBL299 P17252 Protein kinase C alpha 84.05% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.47% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.05% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.40% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.21% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.94% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.75% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 81.70% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.00% 89.00%
CHEMBL3045 P05771 Protein kinase C beta 80.65% 97.63%
CHEMBL221 P23219 Cyclooxygenase-1 80.41% 90.17%

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.
Pimelea elongata

Cross-Links

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PubChem 102166689
LOTUS LTS0191528
wikiData Q105254858