Deacetylhectochlorin

Details

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Internal ID 3d2aa76b-7ebe-43ab-bf8a-c7f2acfefea1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (5S,12S,13S,16S)-12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione
SMILES (Canonical) CC1C(OC(=O)C2=CSC(=N2)C(C(OC(=O)C3=CSC(=N3)C(OC1=O)C(C)(C)O)(C)C)O)CCCC(C)(Cl)Cl
SMILES (Isomeric) C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@H](C(OC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)(C)O)(C)C)O)CCCC(C)(Cl)Cl
InChI InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3/t12-,15-,16+,17+/m0/s1
InChI Key VZEAHVQDYHOSRG-KKBVYLPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32Cl2N2O8S2
Molecular Weight 623.60 g/mol
Exact Mass 622.0977137 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.16
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Deacetylhectochlorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8289 82.89%
Caco-2 - 0.8008 80.08%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4372 43.72%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.8777 87.77%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8407 84.07%
P-glycoprotein inhibitior + 0.7712 77.12%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 0.5998 59.98%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition - 0.8762 87.62%
CYP2C9 inhibition - 0.7402 74.02%
CYP2C19 inhibition - 0.5876 58.76%
CYP2D6 inhibition - 0.8944 89.44%
CYP1A2 inhibition - 0.6844 68.44%
CYP2C8 inhibition + 0.5240 52.40%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9258 92.58%
Skin irritation - 0.7472 74.72%
Skin corrosion - 0.8756 87.56%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6829 68.29%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.8015 80.15%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6477 64.77%
Acute Oral Toxicity (c) III 0.5976 59.76%
Estrogen receptor binding + 0.6592 65.92%
Androgen receptor binding + 0.6343 63.43%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.6744 67.44%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.6109 61.09%
Honey bee toxicity - 0.8216 82.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9216 92.16%

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
CHEMBL2581 P07339 Cathepsin D 95.96% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.52% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 93.15% 94.73%
CHEMBL230 P35354 Cyclooxygenase-2 93.05% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.18% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.55% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.49% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 89.45% 83.82%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.10% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.69% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.06% 93.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.05% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.30% 85.14%
CHEMBL3891 P07384 Calpain 1 81.01% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 80.71% 94.75%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.30% 85.94%

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.
Azadirachta indica

Cross-Links

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PubChem 11192900
NPASS NPC210424
ChEMBL CHEMBL486608
LOTUS LTS0034563
wikiData Q105299702