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(2Z,4E,6S,8S,9Z,12R,20R,21E,23Z,25Z,28S)-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

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 391faf8f-c954-47ec-acec-9d201d0a9f21
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (2Z,4E,6S,8S,9Z,12R,20R,21E,23Z,25Z,28S)-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione
SMILES (Canonical) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC3C(O3)C=CC=CC4=NC(=CO4)C(=O)O1)C(C)(C)C(C=CC)O)OC)O
SMILES (Isomeric) C/C=C/[C@@H](C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@@H](CC2=NC(=CO2)C(=O)O[C@H](C/C=C\[C@H]3[C@@H](O3)/C=C/C=C\C4=NC(=CO4)C(=O)O1)C(C)(C)[C@H](/C=C/C)O)OC)O
InChI InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)36-23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37(43(5,6)35(47)19-9-2)24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36/h8-22,25,27-29,32-37,46-47H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13+,21-15+,22-17-,25-16-/t29-,32-,33-,34-,35-,36-,37+/m0/s1
InChI Key FRFRWOXVYJSPCG-ACIHUOMWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O10
Molecular Weight 758.90 g/mol
Exact Mass 758.37784592 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.25
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4E,6S,8S,9Z,12R,20R,21E,23Z,25Z,28S)-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8935 89.35%
Caco-2 - 0.8527 85.27%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5964 59.64%
OATP2B1 inhibitior + 0.8551 85.51%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9811 98.11%
P-glycoprotein inhibitior + 0.8053 80.53%
P-glycoprotein substrate + 0.6260 62.60%
CYP3A4 substrate + 0.6876 68.76%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.8408 84.08%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8302 83.02%
CYP2C8 inhibition + 0.6334 63.34%
CYP inhibitory promiscuity - 0.9262 92.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4996 49.96%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8132 81.32%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5678 56.78%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7424 74.24%
Acute Oral Toxicity (c) III 0.4988 49.88%
Estrogen receptor binding + 0.8200 82.00%
Androgen receptor binding + 0.6852 68.52%
Thyroid receptor binding + 0.6694 66.94%
Glucocorticoid receptor binding + 0.7432 74.32%
Aromatase binding + 0.5512 55.12%
PPAR gamma + 0.7644 76.44%
Honey bee toxicity - 0.7223 72.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.4165 41.65%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.71% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.70% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.80% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL2039 P27338 Monoamine oxidase B 91.40% 92.51%
CHEMBL3401 O75469 Pregnane X receptor 90.61% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.16% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.04% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.63% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.80% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.46% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.01% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.82% 97.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.46% 93.65%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.32% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.60% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.01% 97.09%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 81.87% 93.85%
CHEMBL230 P35354 Cyclooxygenase-2 81.63% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.00% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.85% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.31% 97.36%

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 163187748
LOTUS LTS0164631
wikiData Q105000162