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CID 10102687

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 86f8b1dd-788e-4162-9a1a-9f9240213758
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(10E,12E,18E,20E)-15-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-3,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-5-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)28-41(61)26-43(27-42(62)29-46(34)64)75-52(71)32-51(69)70/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/b11-10+,20-17+,21-16+,34-19+,39-22+
InChI Key ULHJRSBSTUGEPH-GKIZHWRCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H97N3O17
Molecular Weight 1096.40 g/mol
Exact Mass 1095.68179863 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 10102687

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7203 72.03%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6635 66.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8026 80.26%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9784 97.84%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.8461 84.61%
CYP3A4 substrate + 0.7448 74.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.9149 91.49%
CYP2C9 inhibition - 0.8158 81.58%
CYP2C19 inhibition - 0.8191 81.91%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.8082 80.82%
CYP2C8 inhibition + 0.8254 82.54%
CYP inhibitory promiscuity - 0.9866 98.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7280 72.80%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7821 78.21%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8144 81.44%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.6712 67.12%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.7935 79.35%
Aromatase binding + 0.5479 54.79%
PPAR gamma + 0.8303 83.03%
Honey bee toxicity - 0.6148 61.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.6860 68.60%

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 99.55% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.29% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.98% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.78% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.10% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.23% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.76% 94.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.55% 83.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.61% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.39% 94.23%
CHEMBL3401 O75469 Pregnane X receptor 86.15% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.67% 96.77%
CHEMBL5028 O14672 ADAM10 85.66% 97.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.57% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.11% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.90% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.80% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.76% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.32% 96.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.78% 97.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.69% 95.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.38% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.38% 95.89%

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 10102687
LOTUS LTS0258050
wikiData Q105275137