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Spirotryprostatin 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 c2880b77-c54e-4605-b074-613662cdbac9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (3R,4S,5S,6S,9S)-3,4-dihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione
SMILES (Canonical) CC(=CCN1C2=C(C=CC(=C2)OC)C3(C1=O)C(N4C(=O)C5CCCN5C(=O)C4(C3O)O)C=C(C)C)C
SMILES (Isomeric) CC(=CCN1C2=C(C=CC(=C2)OC)[C@]3(C1=O)[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C
InChI InChI=1S/C27H33N3O6/c1-15(2)10-12-29-20-14-17(36-5)8-9-18(20)26(24(29)33)21(13-16(3)4)30-22(31)19-7-6-11-28(19)25(34)27(30,35)23(26)32/h8-10,13-14,19,21,23,32,35H,6-7,11-12H2,1-5H3/t19-,21-,23-,26-,27+/m0/s1
InChI Key YPSDDVCGIHETLQ-AMOYZJMOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O6
Molecular Weight 495.60 g/mol
Exact Mass 495.23693578 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(3R,4S,5S,6S,9S)-3,4-dihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-indole]-2,2',8-trione
(3R,4S,5S,6S,9S)-3,4-dihydroxy-6'-methoxy-1'-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)spiro(1,7-diazatricyclo(7.3.0.03,7)dodecane-5,3'-indole)-2,2',8-trione
RefChem:184952
1064063-48-4
CHEMBL5505846
CHEBI:206335

2D Structure

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2D Structure of Spirotryprostatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7349 73.49%
Caco-2 - 0.5545 55.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7024 70.24%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8837 88.37%
P-glycoprotein inhibitior + 0.6872 68.72%
P-glycoprotein substrate + 0.6278 62.78%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7774 77.74%
CYP3A4 inhibition - 0.8147 81.47%
CYP2C9 inhibition - 0.8234 82.34%
CYP2C19 inhibition - 0.8417 84.17%
CYP2D6 inhibition - 0.8759 87.59%
CYP1A2 inhibition - 0.8714 87.14%
CYP2C8 inhibition - 0.5832 58.32%
CYP inhibitory promiscuity - 0.7930 79.30%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9488 94.88%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5282 52.82%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5541 55.41%
Acute Oral Toxicity (c) III 0.6953 69.53%
Estrogen receptor binding + 0.6420 64.20%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.6482 64.82%
Aromatase binding + 0.6788 67.88%
PPAR gamma + 0.6047 60.47%
Honey bee toxicity - 0.7113 71.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9535 95.35%

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
CHEMBL2581 P07339 Cathepsin D 98.37% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 97.71% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.21% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL4208 P20618 Proteasome component C5 94.81% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.41% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.85% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.43% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.59% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.95% 91.03%
CHEMBL1871 P10275 Androgen Receptor 89.41% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.98% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.36% 99.18%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.13% 90.24%
CHEMBL2535 P11166 Glucose transporter 83.00% 98.75%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.94% 91.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.66% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.67% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 81.42% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.26% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.24% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.43% 82.38%

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 25034616
LOTUS LTS0159036
wikiData Q77514971