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CID 115005

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 ca5d4ac5-c564-4105-88fd-c86c4752a931
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name [(4S,5R,6S,8S,10R)-10-[(S)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate
SMILES (Canonical) CC1C(CC2CC(NC3=NCC1N23)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
SMILES (Isomeric) C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1
InChI Key LHJPHMKIGRLKDR-YUQKHPEDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C15H21N5O7S
Molecular Weight 415.40 g/mol
Exact Mass 415.11616920 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -1.90
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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RefChem:913725
6-((S)-Hydroxy((2aS,3R,4S,5aS,7R)-2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1H-1,8,8b-triazaacenaphthylen-7-yl)methyl)-2,4(1H,3H)-pyrimidinedione
7-epi-Cylindrospermopsin
CHEBI:88049
DTXSID601046095
Q27160026

2D Structure

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2D Structure of CID 115005

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7592 75.92%
Caco-2 - 0.8276 82.76%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4440 44.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9160 91.60%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.6833 68.33%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9033 90.33%
P-glycoprotein inhibitior - 0.6786 67.86%
P-glycoprotein substrate + 0.6083 60.83%
CYP3A4 substrate + 0.6340 63.40%
CYP2C9 substrate - 0.6211 62.11%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.9128 91.28%
CYP2C9 inhibition - 0.7862 78.62%
CYP2C19 inhibition - 0.7662 76.62%
CYP2D6 inhibition - 0.8550 85.50%
CYP1A2 inhibition - 0.7519 75.19%
CYP2C8 inhibition - 0.8237 82.37%
CYP inhibitory promiscuity - 0.9604 96.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5208 52.08%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9766 97.66%
Eye irritation - 0.9799 97.99%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9152 91.52%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7550 75.50%
Micronuclear + 0.9500 95.00%
Hepatotoxicity - 0.5770 57.70%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8302 83.02%
Acute Oral Toxicity (c) III 0.5704 57.04%
Estrogen receptor binding - 0.5954 59.54%
Androgen receptor binding + 0.6118 61.18%
Thyroid receptor binding + 0.5258 52.58%
Glucocorticoid receptor binding - 0.5907 59.07%
Aromatase binding - 0.5460 54.60%
PPAR gamma - 0.5112 51.12%
Honey bee toxicity - 0.8432 84.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7746 77.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.79% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.77% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.03% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.70% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.87% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.67% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.96% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.08% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.34% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.89% 91.03%

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 115005
LOTUS LTS0100950
wikiData Q27160026