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Chloro-orienticin D

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 762aeaff-c8b3-4fdb-890b-7d0f4f4e1e8e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H90Cl2N10O26/c1-27(2)15-40(86(7)8)66(98)84-55-57(92)31-10-13-43(37(75)17-31)107-45-19-33-20-46(61(45)112-72-62(59(94)58(93)47(26-87)109-72)111-50-25-74(6,79)64(96)29(4)106-50)108-44-14-11-32(18-38(44)76)60(110-49-24-73(5,78)63(95)28(3)105-49)56-70(102)83-54(71(103)104)36-21-34(88)22-42(90)51(36)35-16-30(9-12-41(35)89)52(67(99)85-56)82-68(100)53(33)81-65(97)39(23-48(77)91)80-69(55)101/h9-14,16-22,27-29,39-40,47,49-50,52-60,62-64,72,87-90,92-96H,15,23-26,78-79H2,1-8H3,(H2,77,91)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,98)(H,85,99)(H,103,104)/t28?,29?,39-,40+,47?,49?,50?,52?,53+,54-,55+,56?,57+,58?,59?,60+,62?,63?,64?,72?,73?,74?/m0/s1
InChI Key GXIYAZLYUMROIQ-IMJXUXAKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C74H90Cl2N10O26
Molecular Weight 1606.50 g/mol
Exact Mass 1604.5404784 g/mol
Topological Polar Surface Area (TPSA) 566.00 Ų
XlogP -2.30
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 28
H-Bond Donor 19
Rotatable Bonds 15

Synonyms

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RefChem:125354
(2R,18R,19R,22S,25R,40S)-2-((4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy)-48-((3-((4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-5,15-dichloro-19-(((2R)-2-(dimethylamino)-1-hydroxy-4-methylpentylidene)amino)-18,20,23,26,32,35,37,42,44-nonahydroxy-22-((C-hydroxycarbonimidoyl)methyl)-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo(26.14.2.2,.2,.1,.1,.0,.0,)pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylate
(2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-(3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-(((2R)-2-(dimethylamino)-4-methylpentanoyl)amino)-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo(26.14.2.23,6.214,17.18,12.129,33.010,25.034,39)pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
(2R,18R,19R,22S,25R,40S)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
(2R,18R,19R,22S,25R,40S)-2-[(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-48-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,15-dichloro-19-{[(2R)-2-(dimethylamino)-1-hydroxy-4-methylpentylidene]amino}-18,20,23,26,32,35,37,42,44-nonahydroxy-22-[(C-hydroxycarbonimidoyl)methyl]-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2,.2,.1,.1,.0,.0,]pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylate
CHEBI:226756

2D Structure

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2D Structure of Chloro-orienticin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7040 70.40%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Lysosomes 0.8050 80.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8910 89.10%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9382 93.82%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8500 85.00%
CYP3A4 substrate + 0.7606 76.06%
CYP2C9 substrate - 0.8014 80.14%
CYP2D6 substrate - 0.8360 83.60%
CYP3A4 inhibition - 0.8575 85.75%
CYP2C9 inhibition - 0.8780 87.80%
CYP2C19 inhibition - 0.8829 88.29%
CYP2D6 inhibition - 0.8760 87.60%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.8450 84.50%
CYP inhibitory promiscuity - 0.8271 82.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5326 53.26%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7758 77.58%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7223 72.23%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8318 83.18%
Acute Oral Toxicity (c) III 0.6136 61.36%
Estrogen receptor binding + 0.5465 54.65%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding + 0.7803 78.03%
Glucocorticoid receptor binding + 0.8424 84.24%
Aromatase binding + 0.7665 76.65%
PPAR gamma + 0.8231 82.31%
Honey bee toxicity - 0.6209 62.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6105 61.05%
Fish aquatic toxicity + 0.8577 85.77%

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 99.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.58% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.55% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.32% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 98.02% 99.15%
CHEMBL4208 P20618 Proteasome component C5 96.78% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 94.96% 97.31%
CHEMBL3837 P07711 Cathepsin L 94.24% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.20% 95.64%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 93.04% 96.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.82% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.72% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.64% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 91.17% 92.32%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.00% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.74% 85.11%
CHEMBL236 P41143 Delta opioid receptor 90.71% 99.35%
CHEMBL2996 Q05655 Protein kinase C delta 90.12% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 89.92% 96.37%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.64% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.34% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.58% 94.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.46% 89.50%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 87.96% 97.03%
CHEMBL268 P43235 Cathepsin K 87.18% 96.85%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.90% 92.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.29% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.10% 95.93%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 85.39% 95.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.39% 85.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.17% 96.47%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.26% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 83.77% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.48% 97.14%
CHEMBL2514 O95665 Neurotensin receptor 2 83.40% 100.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.82% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.72% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.69% 80.00%
CHEMBL238 Q01959 Dopamine transporter 82.62% 95.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.26% 95.50%
CHEMBL3384 Q16512 Protein kinase N1 82.00% 80.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.13% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.64% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.19% 96.90%

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.
There are no matching plants.

Cross-Links

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PubChem 139587921
LOTUS LTS0027381
wikiData Q105023086