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[(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

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 c360cf81-18f2-4896-aa1f-26b8afdb036c
Taxonomy Organoheterocyclic compounds > Diazines > Pyrazines
IUPAC Name [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H16N2O4/c15-3-7-1-9-11(5-17-7)14-12-6-18-8(4-16)2-10(12)13-9/h7-8,15-16H,1-6H2/t7-,8-/m0/s1
InChI Key VAVQYCCDQASVOI-YUMQZZPRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H16N2O4
Molecular Weight 252.27 g/mol
Exact Mass 252.11100700 g/mol
Topological Polar Surface Area (TPSA) 84.70 Ų
XlogP -1.90
Atomic LogP (AlogP) -0.66
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6S,12S)-12-(hydroxymethyl)-5,13-dioxa-2,9-diazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-trien-6-yl]methanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9368 93.68%
Caco-2 - 0.6703 67.03%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6790 67.90%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.9631 96.31%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6562 65.62%
P-glycoprotein inhibitior - 0.9168 91.68%
P-glycoprotein substrate - 0.9275 92.75%
CYP3A4 substrate - 0.7147 71.47%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate + 0.3510 35.10%
CYP3A4 inhibition - 0.9013 90.13%
CYP2C9 inhibition - 0.7811 78.11%
CYP2C19 inhibition - 0.7542 75.42%
CYP2D6 inhibition - 0.8762 87.62%
CYP1A2 inhibition - 0.6783 67.83%
CYP2C8 inhibition - 0.9166 91.66%
CYP inhibitory promiscuity - 0.7859 78.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7261 72.61%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.4798 47.98%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis + 0.6051 60.51%
Human Ether-a-go-go-Related Gene inhibition - 0.5891 58.91%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.5589 55.89%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4613 46.13%
Acute Oral Toxicity (c) III 0.6847 68.47%
Estrogen receptor binding + 0.5292 52.92%
Androgen receptor binding - 0.5866 58.66%
Thyroid receptor binding + 0.5964 59.64%
Glucocorticoid receptor binding - 0.6244 62.44%
Aromatase binding + 0.5694 56.94%
PPAR gamma + 0.6564 65.64%
Honey bee toxicity - 0.9381 93.81%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.9051 90.51%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.36% 96.09%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.38% 98.46%

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 23425591
LOTUS LTS0250306
wikiData Q105283012