PlantaeDB Logo
Login Sign-up

Tolypocladin B

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

Top
Internal ID a27ef135-38aa-4ed0-8ddb-8be2c2cbc26e
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(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),18,20,22-tetraene-8,12-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44ClNO6/c1-27(2,33)20(35)14-16-8-7-9-19-22(16)18-15-17-10-13-31(38)29(5,30(17,6)24(18)34-19)12-11-21-32(31)26(40-32)23(36)25(39-21)28(3,4)37/h7-9,17,20-21,23,25-26,34-38H,10-15H2,1-6H3/t17-,20-,21-,23+,25-,26+,29+,30+,31-,32-/m0/s1
InChI Key WOCMMNOTRDWUKV-JCSWOICYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
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

Top
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(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),18,20,22-tetraene-8,12-diol
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-((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),18,20,22-tetraene-8,12-diol
RefChem:190322
CHEMBL4532015
CHEBI:223040

2D Structure

Top
2D Structure of Tolypocladin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9744 97.44%
Caco-2 - 0.7600 76.00%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Lysosomes 0.3917 39.17%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9468 94.68%
P-glycoprotein inhibitior + 0.6457 64.57%
P-glycoprotein substrate + 0.7078 70.78%
CYP3A4 substrate + 0.7214 72.14%
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 + 0.7531 75.31%
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 - 0.9377 93.77%
Skin irritation - 0.7504 75.04%
Skin corrosion - 0.9110 91.10%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3742 37.42%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8206 82.06%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5341 53.41%
Acute Oral Toxicity (c) III 0.5691 56.91%
Estrogen receptor binding + 0.7911 79.11%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.6219 62.19%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding + 0.7654 76.54%
PPAR gamma + 0.6580 65.80%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9467 94.67%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.00% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.64% 89.00%
CHEMBL240 Q12809 HERG 91.68% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.96% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.62% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.37% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 90.28% 94.73%
CHEMBL2535 P11166 Glucose transporter 89.66% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.02% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.62% 94.23%
CHEMBL255 P29275 Adenosine A2b receptor 88.47% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.03% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.89% 98.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.88% 94.00%
CHEMBL3920 Q04759 Protein kinase C theta 87.56% 97.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.00% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.51% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.18% 88.56%
CHEMBL1951 P21397 Monoamine oxidase A 84.89% 91.49%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.63% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.13% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.94% 100.00%
CHEMBL233 P35372 Mu opioid receptor 83.94% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.92% 97.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.01% 96.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.97% 89.05%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.82% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.60% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.91% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.88% 100.00%

Plants that contains it

Top
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

Top
PubChem 145720790
LOTUS LTS0037158
wikiData Q105309427