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(+)-xylaridine C

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 6404b8cc-b899-4485-b57c-b8add837f008
Taxonomy Organoheterocyclic compounds > Thianes
IUPAC Name (10R)-4,6,6,10,12,12,14-heptamethyl-2-thia-7,11-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,7-triene-5,13-dione
SMILES (Canonical) CC1=C2C(=NC(C1=O)(C)C)CC3(C(=C(C(=O)C(N3)(C)C)C)S2)C
SMILES (Isomeric) CC1=C2C(=NC(C1=O)(C)C)C[C@@]3(C(=C(C(=O)C(N3)(C)C)C)S2)C
InChI InChI=1S/C18H24N2O2S/c1-9-12-11(19-16(3,4)13(9)21)8-18(7)15(23-12)10(2)14(22)17(5,6)20-18/h20H,8H2,1-7H3/t18-/m1/s1
InChI Key ZDXUEFHKTNSEPI-GOSISDBHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H24N2O2S
Molecular Weight 332.50 g/mol
Exact Mass 332.15584919 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(10R)-4,6,6,10,12,12,14-heptamethyl-2-thia-7,11-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,7-triene-5,13-dione
(10R)-4,6,6,10,12,12,14-heptamethyl-2-thia-7,11-diazatricyclo(8.4.0.03,8)tetradeca-1(14),3,7-triene-5,13-dione
RefChem:67566
CHEBI:209891

2D Structure

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2D Structure of (+)-xylaridine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.5275 52.75%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.5006 50.06%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.9266 92.66%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7926 79.26%
P-glycoprotein inhibitior - 0.7728 77.28%
P-glycoprotein substrate - 0.8032 80.32%
CYP3A4 substrate + 0.5619 56.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition - 0.9194 91.94%
CYP2C9 inhibition - 0.5264 52.64%
CYP2C19 inhibition + 0.5436 54.36%
CYP2D6 inhibition - 0.8377 83.77%
CYP1A2 inhibition - 0.6083 60.83%
CYP2C8 inhibition - 0.8503 85.03%
CYP inhibitory promiscuity + 0.6781 67.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8113 81.13%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.7227 72.27%
Skin irritation - 0.7418 74.18%
Skin corrosion - 0.8831 88.31%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6640 66.40%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.7472 74.72%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7338 73.38%
Acute Oral Toxicity (c) III 0.6028 60.28%
Estrogen receptor binding + 0.6777 67.77%
Androgen receptor binding + 0.6483 64.83%
Thyroid receptor binding + 0.5971 59.71%
Glucocorticoid receptor binding - 0.4859 48.59%
Aromatase binding - 0.5799 57.99%
PPAR gamma + 0.6464 64.64%
Honey bee toxicity - 0.8159 81.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7845 78.45%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.42% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.21% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.04% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683224
LOTUS LTS0051430
wikiData Q105372848