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Tolypocladin 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 702506c1-f258-41c1-af92-2a2d446aea11
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,7S,8R,9R,11S,12S,15S)-21-[(2S)-3-chloro-2-hydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44ClNO6/c1-27(2,33)21(35)14-16-7-8-18-19-15-17-9-12-31(38)29(5,30(17,6)24(19)34-20(18)13-16)11-10-22-32(31)26(40-32)23(36)25(39-22)28(3,4)37/h7-8,13,17,21-23,25-26,34-38H,9-12,14-15H2,1-6H3/t17-,21-,22-,23+,25-,26+,29+,30+,31-,32-/m0/s1
InChI Key FNRSMNUHSXXDPE-YHCGHPBGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44ClNO6
Molecular Weight 574.10 g/mol
Exact Mass 573.2857158 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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CHEMBL4528402

2D Structure

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2D Structure of Tolypocladin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9744 97.44%
Caco-2 - 0.7762 77.62%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.3917 39.17%
OATP2B1 inhibitior - 0.8543 85.43%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.6844 68.44%
P-glycoprotein substrate + 0.7282 72.82%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7523 75.23%
CYP3A4 inhibition - 0.8173 81.73%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.7148 71.48%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.6006 60.06%
CYP2C8 inhibition + 0.7679 76.79%
CYP inhibitory promiscuity - 0.6335 63.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8238 82.38%
Carcinogenicity (trinary) Non-required 0.5639 56.39%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6439 64.39%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7445 74.45%
Acute Oral Toxicity (c) III 0.5691 56.91%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding + 0.6334 63.34%
Glucocorticoid receptor binding + 0.7879 78.79%
Aromatase binding + 0.7711 77.11%
PPAR gamma + 0.6799 67.99%
Honey bee toxicity - 0.7588 75.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9467 94.67%

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 99.19% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 98.30% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.77% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.09% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.00% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.41% 97.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.33% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.62% 94.00%
CHEMBL2000 P03952 Plasma kallikrein 89.70% 93.92%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 89.64% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.36% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.23% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.68% 92.62%
CHEMBL2535 P11166 Glucose transporter 87.26% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.78% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.31% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.58% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.49% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.41% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.62% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.34% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.89% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 82.70% 95.93%
CHEMBL5747 Q92793 CREB-binding protein 82.45% 95.12%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.11% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.80% 95.71%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.34% 85.83%
CHEMBL3401 O75469 Pregnane X receptor 81.13% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.90% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.33% 92.29%

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 145720792
LOTUS LTS0034527
wikiData Q104998466