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CID 3227

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 23e3e0a6-9709-46ac-96ef-c00a43b40d19
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3
InChI Key MIZMDSVSLSIMSC-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C33H57N3O9
Molecular Weight 639.80 g/mol
Exact Mass 639.40948040 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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SCHEMBL380354
NSC-692895

2D Structure

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2D Structure of CID 3227

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.6874 68.74%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.5190 51.90%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9378 93.78%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9362 93.62%
P-glycoprotein inhibitior + 0.6703 67.03%
P-glycoprotein substrate - 0.8858 88.58%
CYP3A4 substrate - 0.6264 62.64%
CYP2C9 substrate + 0.5963 59.63%
CYP2D6 substrate - 0.8895 88.95%
CYP3A4 inhibition - 0.9484 94.84%
CYP2C9 inhibition - 0.9077 90.77%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.9384 93.84%
CYP2C8 inhibition - 0.9982 99.82%
CYP inhibitory promiscuity - 0.9883 98.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8007 80.07%
Carcinogenicity (trinary) Non-required 0.6653 66.53%
Eye corrosion - 0.9637 96.37%
Eye irritation - 0.8544 85.44%
Skin irritation - 0.7918 79.18%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6050 60.50%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6801 68.01%
skin sensitisation - 0.9188 91.88%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5337 53.37%
Nephrotoxicity + 0.5613 56.13%
Acute Oral Toxicity (c) III 0.5560 55.60%
Estrogen receptor binding + 0.7128 71.28%
Androgen receptor binding - 0.5337 53.37%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding - 0.5442 54.42%
Aromatase binding + 0.5622 56.22%
PPAR gamma + 0.5474 54.74%
Honey bee toxicity - 0.8733 87.33%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.8273 82.73%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.51% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.05% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.87% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.39% 85.94%
CHEMBL1949 P62937 Cyclophilin A 80.31% 98.57%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.00% 96.77%

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.
Pinus sylvestris

Cross-Links

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PubChem 3227
LOTUS LTS0146370
wikiData Q105165303