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3-O-[3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl] 1-O-(2-ethylpentyl) propanedioate

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 578c3100-bfef-4cb8-8b10-4e35dc21e8d4
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-O-[3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl] 1-O-(2-ethylpentyl) propanedioate
SMILES (Canonical) CCCC(CC)COC(=O)CC(=O)OC1CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(C=CC=C(C(=O)OC(C(C=CC=C(C(CC(C1)O)O)C)C)C(C)CCCC=CCCCNC(=NC)N)C)C)O)O)C)O)C)O)O)O)O)O
SMILES (Isomeric) CCCC(CC)COC(=O)CC(=O)OC1CC(CC2CC(C(C(O2)(CC(C(CCC(C(C(CC(C(C=CC=C(C(=O)OC(C(C=CC=C(C(CC(C1)O)O)C)C)C(C)CCCC=CCCCNC(=NC)N)C)C)O)O)C)O)C)O)O)O)O)O
InChI InChI=1S/C63H109N3O17/c1-11-21-46(12-2)38-80-57(75)36-58(76)81-49-30-47(67)32-50-34-55(73)60(77)63(79,83-50)37-56(74)41(5)27-28-51(69)45(9)54(72)35-53(71)40(4)24-20-26-44(8)61(78)82-59(43(7)25-19-23-39(3)52(70)33-48(68)31-49)42(6)22-17-15-13-14-16-18-29-66-62(64)65-10/h13-14,19-20,23-26,40-43,45-56,59-60,67-74,77,79H,11-12,15-18,21-22,27-38H2,1-10H3,(H3,64,65,66)
InChI Key GHXGVGWREDOHFM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H109N3O17
Molecular Weight 1180.50 g/mol
Exact Mass 1179.77569902 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.66
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-O-[3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl] 1-O-(2-ethylpentyl) propanedioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6541 65.41%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5771 57.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8006 80.06%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9860 98.60%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.8615 86.15%
CYP3A4 substrate + 0.7478 74.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8790 87.90%
CYP3A4 inhibition - 0.8514 85.14%
CYP2C9 inhibition - 0.8160 81.60%
CYP2C19 inhibition - 0.7903 79.03%
CYP2D6 inhibition - 0.8814 88.14%
CYP1A2 inhibition - 0.7823 78.23%
CYP2C8 inhibition + 0.8275 82.75%
CYP inhibitory promiscuity - 0.9839 98.39%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.7358 73.58%
Skin corrosion - 0.9167 91.67%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7720 77.20%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8149 81.49%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7030 70.30%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.7879 78.79%
Androgen receptor binding + 0.6915 69.15%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.6000 60.00%
PPAR gamma + 0.8340 83.40%
Honey bee toxicity - 0.6306 63.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3802 38.02%

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 99.66% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.83% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.60% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.24% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 95.49% 89.63%
CHEMBL261 P00915 Carbonic anhydrase I 94.82% 96.76%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 94.16% 95.71%
CHEMBL2581 P07339 Cathepsin D 94.15% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.81% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.45% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.57% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.34% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.27% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.52% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.33% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.10% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.38% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.12% 94.80%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.75% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.65% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.14% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.10% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.29% 97.21%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 86.13% 88.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.02% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 84.53% 98.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.47% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.26% 94.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.25% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.22% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 83.81% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.52% 98.75%
CHEMBL5028 O14672 ADAM10 83.25% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.93% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.46% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.35% 82.69%
CHEMBL2535 P11166 Glucose transporter 81.60% 98.75%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.35% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.62% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.22% 96.95%

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 162872203
LOTUS LTS0028119
wikiData Q104167182