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Delaminomycin A

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 648a862a-8600-4603-b92c-a7421057d218
Taxonomy Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones
IUPAC Name (3Z)-3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione
SMILES (Canonical) CCC(C(C)C=CC=CC(CC1C=CC2CC(CC(C2C1(C)C(=C3C(=O)C(NC3=O)O)O)C)C)O)O
SMILES (Isomeric) CCC(C(C)/C=C/C=C/C(CC1C=CC2CC(CC(C2C1(C)/C(=C/3\C(=O)C(NC3=O)O)/O)C)C)O)O
InChI InChI=1S/C29H43NO6/c1-6-22(32)17(3)9-7-8-10-21(31)15-20-12-11-19-14-16(2)13-18(4)24(19)29(20,5)26(34)23-25(33)28(36)30-27(23)35/h7-12,16-22,24,28,31-32,34,36H,6,13-15H2,1-5H3,(H,30,35)/b9-7+,10-8+,26-23-
InChI Key AEZPXPDCVAUXRV-XBBTVXHCSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C29H43NO6
Molecular Weight 501.70 g/mol
Exact Mass 501.30903809 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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149779-38-4
(3Z)-3-[[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione
2H-Imidazol-2-one, 3-((2-(2,8-dihydroxy-7-methyl-3,5-decadienyl)-1,2,4a,5,6,7,8,8a-octahydro-1,6,8-trimethyl-1-naphthalenyl)carbonyl)-1,5-dihydro-4,5-dihydroxy-5-methoxy-
2H-Pyrrol-2-one, 1,5-dihydro-4,5-dihydroxy-3-((2-(2,8-dihydroxy-7-methyl-3,5-decadienyl)-1,2,4a,5,6,7,8,8a-octahydrox-1,6,8-trimethyl-1-naphthalenyl)carbonyl)-
3-((2-(2,8-dihydroxy-7-methyl-3,5-decadienyl)-1,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthyl)carbonyl)-5-hydroxypyrrolidine-2,4-dione

2D Structure

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2D Structure of Delaminomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9827 98.27%
Caco-2 - 0.7935 79.35%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Plasma membrane 0.4641 46.41%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.9447 94.47%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8347 83.47%
P-glycoprotein inhibitior + 0.5818 58.18%
P-glycoprotein substrate + 0.6172 61.72%
CYP3A4 substrate + 0.6431 64.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.8163 81.63%
CYP2C9 inhibition - 0.7872 78.72%
CYP2C19 inhibition - 0.7571 75.71%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition - 0.6074 60.74%
CYP inhibitory promiscuity - 0.5497 54.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4977 49.77%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9513 95.13%
Skin irritation - 0.6998 69.98%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7227 72.27%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7553 75.53%
Acute Oral Toxicity (c) III 0.3945 39.45%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.6630 66.30%
Thyroid receptor binding + 0.5206 52.06%
Glucocorticoid receptor binding + 0.7118 71.18%
Aromatase binding + 0.5527 55.27%
PPAR gamma + 0.6486 64.86%
Honey bee toxicity - 0.7760 77.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8702 87.02%

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 99.00% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.75% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.01% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.63% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.86% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.51% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.18% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.96% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 87.83% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.33% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.31% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.01% 92.88%
CHEMBL299 P17252 Protein kinase C alpha 82.50% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.78% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.78% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.07% 93.03%

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 54717187
LOTUS LTS0116587
wikiData Q104910820