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Nectrisine

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 f1d98d3a-42fb-419b-847f-8c373474fda8
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name (2R,3R,4S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
SMILES (Canonical) C1=NC(C(C1O)O)CO
SMILES (Isomeric) C1=N[C@@H]([C@H]([C@H]1O)O)CO
InChI InChI=1S/C5H9NO3/c7-2-3-5(9)4(8)1-6-3/h1,3-5,7-9H,2H2/t3-,4+,5-/m1/s1
InChI Key QUPCOXZVKXONSC-MROZADKFSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C5H9NO3
Molecular Weight 131.13 g/mol
Exact Mass 131.058243149 g/mol
Topological Polar Surface Area (TPSA) 73.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(2R,3R,4S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
108692-47-3
3,4-dihydroxy-2-(hydroxymethyl)pyrrolidine
3,4-dihydroxy-5-hydroxymethyl-1-pyrroline
RefChem:164991
WF 4490
FR 900483
2H-Pyrrole-3,4-diol
(2R-(2-alpha,3-beta,4-alpha))-3,4-Dihydro-2-(hydroxymethyl)-2H-pyrrole-3,4-diol
DTXSID80910830
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Nectrisine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8353 83.53%
Caco-2 - 0.9120 91.20%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.5848 58.48%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.9615 96.15%
OATP1B3 inhibitior + 0.9445 94.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9658 96.58%
P-glycoprotein inhibitior - 0.9819 98.19%
P-glycoprotein substrate - 0.9663 96.63%
CYP3A4 substrate - 0.7395 73.95%
CYP2C9 substrate - 0.8136 81.36%
CYP2D6 substrate - 0.8081 80.81%
CYP3A4 inhibition - 0.9690 96.90%
CYP2C9 inhibition - 0.8907 89.07%
CYP2C19 inhibition - 0.9308 93.08%
CYP2D6 inhibition - 0.9144 91.44%
CYP1A2 inhibition - 0.7738 77.38%
CYP2C8 inhibition - 0.9612 96.12%
CYP inhibitory promiscuity - 0.9416 94.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6749 67.49%
Eye corrosion - 0.9704 97.04%
Eye irritation - 0.8094 80.94%
Skin irritation - 0.7019 70.19%
Skin corrosion - 0.7869 78.69%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7088 70.88%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.8057 80.57%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5640 56.40%
Acute Oral Toxicity (c) III 0.5082 50.82%
Estrogen receptor binding - 0.8840 88.40%
Androgen receptor binding - 0.8551 85.51%
Thyroid receptor binding - 0.7618 76.18%
Glucocorticoid receptor binding - 0.8542 85.42%
Aromatase binding - 0.8643 86.43%
PPAR gamma - 0.8865 88.65%
Honey bee toxicity - 0.9026 90.26%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.9820 98.20%

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
CHEMBL4040 P28482 MAP kinase ERK2 93.57% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.37% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.25% 95.93%

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 122106
LOTUS LTS0105967
wikiData Q76010332