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[(1R,2R,3R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-3-acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

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 4fd8d00f-68dc-4747-bdbc-384cae6289c5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,3R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-3-acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H52O11/c1-20(2)38-30(45-24(6)41)23(5)39-27-31-35(19-40,47-31)34(43)37(44)28(39)26(22(4)29(37)46-33(42)25-16-12-10-13-17-25)21(3)15-11-8-7-9-14-18-36(49-38,50-39)48-32(27)38/h10,12-13,16-17,21-23,26-32,34,40,43-44H,1,7-9,11,14-15,18-19H2,2-6H3/t21-,22+,23-,26+,27+,28-,29+,30-,31+,32-,34-,35+,36?,37-,38-,39-/m1/s1
InChI Key WGKMUCKAYYTSRC-RWKRSKANSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H52O11
Molecular Weight 696.80 g/mol
Exact Mass 696.35096247 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,25R)-3-acetyloxy-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8563 85.63%
Caco-2 - 0.8338 83.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7583 75.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8268 82.68%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7053 70.53%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior + 0.7071 70.71%
P-glycoprotein substrate + 0.5929 59.29%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.5370 53.70%
CYP2C9 inhibition - 0.7182 71.82%
CYP2C19 inhibition - 0.7882 78.82%
CYP2D6 inhibition - 0.9145 91.45%
CYP1A2 inhibition - 0.7467 74.67%
CYP2C8 inhibition + 0.7923 79.23%
CYP inhibitory promiscuity - 0.8251 82.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.6299 62.99%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6540 65.40%
Human Ether-a-go-go-Related Gene inhibition + 0.6729 67.29%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8690 86.90%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5665 56.65%
Acute Oral Toxicity (c) I 0.3991 39.91%
Estrogen receptor binding + 0.7930 79.30%
Androgen receptor binding + 0.7534 75.34%
Thyroid receptor binding + 0.5237 52.37%
Glucocorticoid receptor binding + 0.5811 58.11%
Aromatase binding + 0.7035 70.35%
PPAR gamma + 0.7192 71.92%
Honey bee toxicity - 0.8053 80.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9961 99.61%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.99% 90.17%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.90% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.72% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.75% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.64% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.19% 94.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.75% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.65% 83.00%
CHEMBL4040 P28482 MAP kinase ERK2 88.73% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.80% 89.44%
CHEMBL5028 O14672 ADAM10 86.71% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.09% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.49% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.93% 97.14%
CHEMBL2535 P11166 Glucose transporter 80.74% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.25% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.18% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%

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 linifolia

Cross-Links

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PubChem 44575161
LOTUS LTS0220579
wikiData Q105304583