Cyfusine

Details

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Internal ID 19d07893-8602-4294-a047-2925b331719b
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Pyridinones
IUPAC Name 1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one
SMILES (Canonical) C1C2CN3C(=O)C=CC=C3C2CN1
SMILES (Isomeric) C1C2CN3C(=O)C=CC=C3C2CN1
InChI InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2
InChI Key CXOGMMQKRNROKJ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H12N2O
Molecular Weight 176.21 g/mol
Exact Mass 176.094963011 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(+/-)-cyfusine
CHEMBL404660
SCHEMBL4174629
CXOGMMQKRNROKJ-UHFFFAOYSA-N
BDBM50375266
1,2,3,3a,8,8a-Hexahydro-2,7a-diaza-cyclopenta[a]inden-7-one

2D Structure

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2D Structure of Cyfusine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9937 99.37%
Caco-2 + 0.8469 84.69%
Blood Brain Barrier + 0.8856 88.56%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Mitochondria 0.5886 58.86%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.9643 96.43%
OATP1B3 inhibitior + 0.9481 94.81%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9626 96.26%
P-glycoprotein inhibitior - 0.9831 98.31%
P-glycoprotein substrate - 0.7525 75.25%
CYP3A4 substrate - 0.5925 59.25%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.7973 79.73%
CYP3A4 inhibition - 0.8684 86.84%
CYP2C9 inhibition - 0.9492 94.92%
CYP2C19 inhibition - 0.9252 92.52%
CYP2D6 inhibition - 0.8221 82.21%
CYP1A2 inhibition - 0.5917 59.17%
CYP2C8 inhibition - 0.9463 94.63%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7000 70.00%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.8877 88.77%
Skin irritation - 0.7455 74.55%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5760 57.60%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8743 87.43%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4612 46.12%
Acute Oral Toxicity (c) III 0.5418 54.18%
Estrogen receptor binding - 0.8312 83.12%
Androgen receptor binding - 0.5592 55.92%
Thyroid receptor binding - 0.6264 62.64%
Glucocorticoid receptor binding - 0.7453 74.53%
Aromatase binding - 0.7238 72.38%
PPAR gamma - 0.6959 69.59%
Honey bee toxicity - 0.9297 92.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity - 0.6672 66.72%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.93% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL228 P31645 Serotonin transporter 89.27% 95.51%
CHEMBL222 P23975 Norepinephrine transporter 89.18% 96.06%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.01% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.62% 93.40%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.89% 96.25%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 81.81% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.82% 93.03%

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.
Dendrobium chrysanthum

Cross-Links

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PubChem 11708150
NPASS NPC25513
ChEMBL CHEMBL404660