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Simpleximacrin

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 3a4f4bd6-c0f7-44a8-a05a-d9f31b48204f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2S,4S,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,25R)-2-(benzoyloxymethyl)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-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] 4-acetyloxybenzoate
SMILES (Canonical) CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=C(C=C8)OC(=O)C)C)C5(O2)C(CC4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
SMILES (Isomeric) C[C@@H]1CCCCCC[C@H](C23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=C(C=C8)OC(=O)C)C)[C@@]5(O2)[C@@H](C[C@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
InChI InChI=1S/C46H56O14/c1-24(2)42-21-30(22-54-39(50)28-14-10-8-11-15-28)45-34-37(42)58-46(59-42,60-45)32(49)16-12-7-6-9-13-25(3)33-26(4)36(44(53,35(33)45)41(52)43(23-47)38(34)57-43)56-40(51)29-17-19-31(20-18-29)55-27(5)48/h8,10-11,14-15,17-20,25-26,30,32-38,41,47,49,52-53H,1,6-7,9,12-13,16,21-23H2,2-5H3/t25-,26+,30+,32-,33+,34-,35-,36+,37-,38+,41-,42+,43+,44-,45-,46?/m1/s1
InChI Key CRBQLRREAFNGOX-JFWHILCZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H56O14
Molecular Weight 832.90 g/mol
Exact Mass 832.36700646 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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CHEMBL489868

2D Structure

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2D Structure of Simpleximacrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8573 85.73%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7086 70.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8225 82.25%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7771 77.71%
BSEP inhibitior + 0.9711 97.11%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.7134 71.34%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition + 0.5667 56.67%
CYP2C9 inhibition - 0.7260 72.60%
CYP2C19 inhibition - 0.7549 75.49%
CYP2D6 inhibition - 0.9065 90.65%
CYP1A2 inhibition - 0.7587 75.87%
CYP2C8 inhibition + 0.8325 83.25%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.6716 67.16%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6140 61.40%
Human Ether-a-go-go-Related Gene inhibition + 0.8332 83.32%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5024 50.24%
skin sensitisation - 0.8528 85.28%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6150 61.50%
Acute Oral Toxicity (c) I 0.4530 45.30%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7743 77.43%
Thyroid receptor binding + 0.5707 57.07%
Glucocorticoid receptor binding + 0.6655 66.55%
Aromatase binding + 0.6149 61.49%
PPAR gamma + 0.7583 75.83%
Honey bee toxicity - 0.7160 71.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9972 99.72%

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 96.93% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.68% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.35% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.93% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.39% 83.00%
CHEMBL2581 P07339 Cathepsin D 92.07% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.08% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.79% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.76% 94.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.07% 93.04%
CHEMBL2535 P11166 Glucose transporter 87.91% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.74% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.19% 94.80%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.04% 81.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.58% 94.08%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.49% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.24% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.08% 95.83%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.01% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.57% 90.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.87% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.17% 100.00%
CHEMBL209 P07477 Trypsin I 80.46% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.31% 89.00%

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.
Pimelea simplex

Cross-Links

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PubChem 44575160
LOTUS LTS0198285
wikiData Q104968435