PlantaeDB Logo
Login Sign-up

Sedacryptine

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 7d401b28-0d0f-4ef9-89b2-b5ba7c04eafe
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
IUPAC Name (2R,3aR,5R,7aR)-5-[(2R)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
SMILES (Canonical) CC1(CC2C(O1)CCC(N2C)CC(C3=CC=CC=C3)O)O
SMILES (Isomeric) C[C@@]1(C[C@@H]2[C@H](O1)CC[C@@H](N2C)C[C@H](C3=CC=CC=C3)O)O
InChI InChI=1S/C17H25NO3/c1-17(20)11-14-16(21-17)9-8-13(18(14)2)10-15(19)12-6-4-3-5-7-12/h3-7,13-16,19-20H,8-11H2,1-2H3/t13-,14-,15-,16-,17-/m1/s1
InChI Key FDAXNEZUTYNBGI-WRQOLXDDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H25NO3
Molecular Weight 291.40 g/mol
Exact Mass 291.18344366 g/mol
Topological Polar Surface Area (TPSA) 52.90 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

Top
(2R,3aR,5R,7aR)-5-((2R)-2-hydroxy-2-phenylethyl)-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro(3,2-b)pyridin-2-ol
(2R,3aR,5R,7aR)-5-[(2R)-2-hydroxy-2-phenylethyl]-2,4-dimethyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-ol
RefChem:182223
NS00094158

2D Structure

Top
2D Structure of Sedacryptine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8037 80.37%
Caco-2 + 0.8861 88.61%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4035 40.35%
OATP2B1 inhibitior - 0.8617 86.17%
OATP1B1 inhibitior + 0.9332 93.32%
OATP1B3 inhibitior + 0.9408 94.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.9353 93.53%
P-glycoprotein inhibitior - 0.9234 92.34%
P-glycoprotein substrate - 0.6281 62.81%
CYP3A4 substrate + 0.5164 51.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5000 50.00%
CYP3A4 inhibition - 0.8386 83.86%
CYP2C9 inhibition - 0.9389 93.89%
CYP2C19 inhibition - 0.7917 79.17%
CYP2D6 inhibition - 0.7647 76.47%
CYP1A2 inhibition - 0.7392 73.92%
CYP2C8 inhibition - 0.7529 75.29%
CYP inhibitory promiscuity - 0.8731 87.31%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6292 62.92%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9975 99.75%
Skin irritation - 0.8021 80.21%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.7770 77.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.5020 50.20%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8450 84.50%
Acute Oral Toxicity (c) III 0.5457 54.57%
Estrogen receptor binding + 0.5309 53.09%
Androgen receptor binding - 0.6295 62.95%
Thyroid receptor binding + 0.5229 52.29%
Glucocorticoid receptor binding - 0.5175 51.75%
Aromatase binding - 0.7027 70.27%
PPAR gamma - 0.7892 78.92%
Honey bee toxicity - 0.8892 88.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7105 71.05%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.10% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.63% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.96% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.69% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.86% 94.62%
CHEMBL4040 P28482 MAP kinase ERK2 85.75% 83.82%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.47% 93.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.26% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.48% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.56% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.36% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.75% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.49% 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.
Sedum acre

Cross-Links

Top
PubChem 10957257
LOTUS LTS0143531
wikiData Q104395977