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Citreoviral

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 33bdc273-3dd3-4492-a284-658f2cfebbdb
Taxonomy Organoheterocyclic compounds > Oxolanes
IUPAC Name (E)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enal
SMILES (Canonical) CC1C(C(C(O1)(C)C=C(C)C=O)O)(C)O
SMILES (Isomeric) C[C@@H]1[C@]([C@H]([C@](O1)(C)/C=C(\C)/C=O)O)(C)O
InChI InChI=1S/C11H18O4/c1-7(6-12)5-10(3)9(13)11(4,14)8(2)15-10/h5-6,8-9,13-14H,1-4H3/b7-5+/t8-,9+,10+,11+/m1/s1
InChI Key YDZGIHHZMNNFMM-NWUITSLLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C11H18O4
Molecular Weight 214.26 g/mol
Exact Mass 214.12050905 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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DL-Citreoviral
Citreoviral, (+/-)-
FH6D6FA2EQ
94120-02-2
8DUN8KE4U6
(E)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enal
97514-85-7
(+-)-Citreoviral
(+)-CITREOVIRAL
UNII-FH6D6FA2EQ
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Citreoviral

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9485 94.85%
Caco-2 + 0.5742 57.42%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6701 67.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9666 96.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7964 79.64%
P-glycoprotein inhibitior - 0.9396 93.96%
P-glycoprotein substrate - 0.8875 88.75%
CYP3A4 substrate + 0.5407 54.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.9281 92.81%
CYP2C9 inhibition - 0.8776 87.76%
CYP2C19 inhibition - 0.8687 86.87%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.7457 74.57%
CYP2C8 inhibition - 0.9560 95.60%
CYP inhibitory promiscuity - 0.7263 72.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4208 42.08%
Eye corrosion - 0.9364 93.64%
Eye irritation - 0.8222 82.22%
Skin irritation - 0.5644 56.44%
Skin corrosion - 0.8508 85.08%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8116 81.16%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6074 60.74%
skin sensitisation - 0.6469 64.69%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.7037 70.37%
Acute Oral Toxicity (c) III 0.5420 54.20%
Estrogen receptor binding - 0.5091 50.91%
Androgen receptor binding - 0.7198 71.98%
Thyroid receptor binding - 0.5965 59.65%
Glucocorticoid receptor binding - 0.7068 70.68%
Aromatase binding - 0.7990 79.90%
PPAR gamma - 0.5590 55.90%
Honey bee toxicity - 0.8149 81.49%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.6986 69.86%

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 97.24% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.69% 95.56%

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 6442339
LOTUS LTS0109406
wikiData Q77565638