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11-[(2S,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-amino-4-(7-chloro-3,4-dihydropyrrolo[2,3-b]indole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-18-ethyl-5,17-dihydroxy-6,20,23-trimethyl-3,25-dioxo-2-azapentacyclo[18.3.1.11,4.06,15.07,12]pentacosa-4,13,21-triene-22-carboxylic acid

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 785e8e45-8c42-428b-a0a8-3f7463238a31
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 11-[(2S,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-amino-4-(7-chloro-3,4-dihydropyrrolo[2,3-b]indole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-18-ethyl-5,17-dihydroxy-6,20,23-trimethyl-3,25-dioxo-2-azapentacyclo[18.3.1.11,4.06,15.07,12]pentacosa-4,13,21-triene-22-carboxylic acid
SMILES (Canonical) CCC1CC2(CC3(C(C(=C2)C(=O)O)C)C(=O)C(=C(C4(C5CCCC(C5C=CC4CC1O)OC6CCC(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)N)OC(=O)C9=CC1=C(N9)NC2=C1C=C(C=C2)Cl)(C)O)C)O)C(=O)N3)C
SMILES (Isomeric) CCC1CC2(CC3(C(C(=C2)C(=O)O)C)C(=O)C(=C(C4(C5CCCC(C5C=CC4CC1O)O[C@@H]6CC[C@@H]([C@@H](O6)C)O[C@H]7C[C@]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@H]([C@H](O8)C)N)OC(=O)C9=CC1=C(N9)NC2=C1C=C(C=C2)Cl)(C)O)C)O)C(=O)N3)C
InChI InChI=1S/C60H79ClN4O15/c1-9-31-23-57(6)24-37(55(70)71)27(2)60(26-57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-25-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,24,27-32,34,38,41-47,49,52,63-64,66-67,73H,9-12,17-19,22-23,25-26,62H2,1-8H3,(H,65,69)(H,70,71)/t27?,28-,29+,30+,31?,32?,34?,38?,41?,42-,43?,44+,45+,46-,47-,49-,52+,57?,58-,59?,60?/m0/s1
InChI Key MFRCAKSQJAQFFR-LLICMZCZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H79ClN4O15
Molecular Weight 1131.70 g/mol
Exact Mass 1130.5230455 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 7.95
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-[(2S,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-amino-4-(7-chloro-3,4-dihydropyrrolo[2,3-b]indole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-18-ethyl-5,17-dihydroxy-6,20,23-trimethyl-3,25-dioxo-2-azapentacyclo[18.3.1.11,4.06,15.07,12]pentacosa-4,13,21-triene-22-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9758 97.58%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4134 41.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7975 79.75%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9778 97.78%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.8462 84.62%
CYP3A4 substrate + 0.7604 76.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8657 86.57%
CYP3A4 inhibition - 0.5850 58.50%
CYP2C9 inhibition - 0.7046 70.46%
CYP2C19 inhibition - 0.5964 59.64%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.7538 75.38%
CYP2C8 inhibition + 0.8668 86.68%
CYP inhibitory promiscuity + 0.6967 69.67%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.4331 43.31%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7423 74.23%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7331 73.31%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5775 57.75%
Acute Oral Toxicity (c) III 0.5535 55.35%
Estrogen receptor binding + 0.6432 64.32%
Androgen receptor binding + 0.7662 76.62%
Thyroid receptor binding + 0.7165 71.65%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.6849 68.49%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.6327 63.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9806 98.06%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.69% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.46% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 99.09% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.20% 96.61%
CHEMBL4208 P20618 Proteasome component C5 95.04% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.13% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.10% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.93% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.45% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.77% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 91.90% 97.31%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.88% 94.42%
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.97% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.40% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.91% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.06% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.03% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.57% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 87.26% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.13% 83.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.58% 89.34%
CHEMBL206 P03372 Estrogen receptor alpha 83.34% 97.64%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.28% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.27% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.23% 94.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.08% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 81.62% 98.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.44% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.05% 91.07%
CHEMBL2535 P11166 Glucose transporter 80.94% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.10% 91.71%

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 139583479
LOTUS LTS0192017
wikiData Q75063037