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Tolypocladin C

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 67f45022-7598-43b0-9611-f172f1d13158
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-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) CC12CCC3C4(C1(CCC5C2(C6=C(C5)C7=C(C=CC=C7N6)CC(C(C)(C)OC)O)C)O)C(O4)C(C(O3)C(C)(C)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(C=CC=C7N6)C[C@@H](C(C)(C)OC)O)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O
InChI InChI=1S/C33H47NO7/c1-28(2,37)26-24(36)27-33(41-27)22(40-26)12-13-30(5)31(6)18(11-14-32(30,33)38)16-19-23-17(15-21(35)29(3,4)39-7)9-8-10-20(23)34-25(19)31/h8-10,18,21-22,24,26-27,34-38H,11-16H2,1-7H3/t18-,21-,22-,24+,26-,27+,30+,31+,32-,33-/m0/s1
InChI Key NFHIFZCVAFWCRC-OPZSIFNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H47NO7
Molecular Weight 569.70 g/mol
Exact Mass 569.33525284 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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CHEMBL4443252

2D Structure

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2D Structure of Tolypocladin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9423 94.23%
Caco-2 - 0.7700 77.00%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Nucleus 0.3453 34.53%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9413 94.13%
P-glycoprotein inhibitior + 0.6697 66.97%
P-glycoprotein substrate + 0.7339 73.39%
CYP3A4 substrate + 0.7295 72.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7328 73.28%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.7994 79.94%
CYP2C19 inhibition - 0.7668 76.68%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition - 0.6437 64.37%
CYP2C8 inhibition + 0.7680 76.80%
CYP inhibitory promiscuity - 0.6717 67.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9319 93.19%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition - 0.3849 38.49%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.6139 61.39%
skin sensitisation - 0.8406 84.06%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6063 60.63%
Acute Oral Toxicity (c) III 0.5726 57.26%
Estrogen receptor binding + 0.7848 78.48%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding + 0.5901 59.01%
Glucocorticoid receptor binding + 0.7378 73.78%
Aromatase binding + 0.7382 73.82%
PPAR gamma + 0.6467 64.67%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8457 84.57%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.18% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.86% 96.09%
CHEMBL240 Q12809 HERG 98.73% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.83% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.08% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL2535 P11166 Glucose transporter 93.20% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.89% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.54% 85.31%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.43% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.64% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.12% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.94% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.75% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.69% 92.62%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.59% 95.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.84% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.70% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.56% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.44% 93.99%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.99% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.56% 97.05%
CHEMBL3920 Q04759 Protein kinase C theta 84.44% 97.69%
CHEMBL233 P35372 Mu opioid receptor 83.66% 97.93%
CHEMBL255 P29275 Adenosine A2b receptor 83.61% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.44% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.11% 88.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.65% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.90% 94.08%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.77% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.41% 100.00%
CHEMBL5028 O14672 ADAM10 80.04% 97.50%

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 145720791
LOTUS LTS0101918
wikiData Q105178472