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Pyrroindomycin A

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 3f1a0687-8dfd-4e65-9bf0-a64dd0cafa77
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-(3,4-dihydropyrrolo[2,3-b]indole-2-carbonyloxy)-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=CC=CC=C21)(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=CC=CC=C21)(C)O)C)O)C(=O)N3)C
InChI InChI=1S/C60H80N4O15/c1-9-32-24-57(6)25-37(55(69)70)28(2)60(27-57)51(67)48(54(68)64-60)50(66)59(8)33(21-41(32)65)17-18-35-38(59)14-12-16-43(35)77-45-20-19-42(29(3)73-45)76-47-26-58(7,72)52(31(5)75-47)79-46-23-44(49(61)30(4)74-46)78-56(71)40-22-36-34-13-10-11-15-39(34)62-53(36)63-40/h10-11,13,15,17-18,22,25,28-33,35,38,41-47,49,52,62-63,65-66,72H,9,12,14,16,19-21,23-24,26-27,61H2,1-8H3,(H,64,68)(H,69,70)/t28?,29-,30+,31+,32?,33?,35?,38?,41?,42-,43?,44+,45+,46-,47-,49-,52+,57?,58-,59?,60?/m0/s1
InChI Key WBRRERWUHZUEOG-JJHZGEEKSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C60H80N4O15
Molecular Weight 1097.30 g/mol
Exact Mass 1096.56201786 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 7.30
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 Pyrroindomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9591 95.91%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4021 40.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8049 80.49%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.8450 84.50%
CYP3A4 substrate + 0.7584 75.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.5918 59.18%
CYP2C9 inhibition - 0.7865 78.65%
CYP2C19 inhibition - 0.7092 70.92%
CYP2D6 inhibition - 0.8986 89.86%
CYP1A2 inhibition - 0.7989 79.89%
CYP2C8 inhibition + 0.8698 86.98%
CYP inhibitory promiscuity + 0.5893 58.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7425 74.25%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7481 74.81%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7082 70.82%
Acute Oral Toxicity (c) III 0.5281 52.81%
Estrogen receptor binding + 0.6690 66.90%
Androgen receptor binding + 0.7675 76.75%
Thyroid receptor binding + 0.6939 69.39%
Glucocorticoid receptor binding + 0.7923 79.23%
Aromatase binding + 0.6825 68.25%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.6345 63.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9533 95.33%

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 99.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.16% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 99.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.62% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.85% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.74% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL4208 P20618 Proteasome component C5 92.54% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.93% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.90% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.26% 90.17%
CHEMBL2535 P11166 Glucose transporter 86.79% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.43% 92.94%
CHEMBL3401 O75469 Pregnane X receptor 86.43% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.30% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.16% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.85% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.80% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 84.17% 97.64%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.92% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.76% 99.23%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.34% 97.31%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.02% 95.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.98% 91.07%
CHEMBL4302 P08183 P-glycoprotein 1 82.77% 92.98%
CHEMBL299 P17252 Protein kinase C alpha 82.64% 98.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.28% 96.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.13% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.53% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.10% 96.21%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.58% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 100.00%

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 139587233
LOTUS LTS0176627
wikiData Q105300999