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iso-isariin D

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 5e1418fd-a6b6-4444-9a88-9daa281a6c4e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCC(C)C1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)C)CC(C)C)C(C)C
SMILES (Isomeric) CC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C
InChI InChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)/t15-,16-,17-,18+,19-,22-/m0/s1
InChI Key DTTRSLGOOVOLNB-BTWKCTJFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H45N5O7
Molecular Weight 539.70 g/mol
Exact Mass 539.33189879 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.15
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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(3S,6S,9R,12S,19S)-19-((2S)-butan-2-yl)-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
(3S,6S,9R,12S,19S)-19-[(2S)-butan-2-yl]-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
RefChem:148961
CHEBI:221112

2D Structure

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2D Structure of iso-isariin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9113 91.13%
Caco-2 - 0.7861 78.61%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.5209 52.09%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9048 90.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5816 58.16%
P-glycoprotein inhibitior + 0.7039 70.39%
P-glycoprotein substrate + 0.8195 81.95%
CYP3A4 substrate + 0.5905 59.05%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.9140 91.40%
CYP2C9 inhibition - 0.9434 94.34%
CYP2C19 inhibition - 0.9084 90.84%
CYP2D6 inhibition - 0.9309 93.09%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition - 0.6592 65.92%
CYP inhibitory promiscuity - 0.9927 99.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6090 60.90%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.6691 66.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4354 43.54%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8655 86.55%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6243 62.43%
Acute Oral Toxicity (c) III 0.6554 65.54%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.6169 61.69%
Thyroid receptor binding + 0.6146 61.46%
Glucocorticoid receptor binding + 0.6581 65.81%
Aromatase binding + 0.6504 65.04%
PPAR gamma + 0.5614 56.14%
Honey bee toxicity - 0.7782 77.82%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.4920 49.20%

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 98.94% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.90% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 94.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.61% 96.09%
CHEMBL1949 P62937 Cyclophilin A 93.00% 98.57%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.71% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 92.66% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 91.06% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.57% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 89.53% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.70% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.43% 83.10%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.32% 86.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.07% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.79% 97.09%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 86.47% 99.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.80% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.53% 94.80%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.17% 88.56%
CHEMBL3401 O75469 Pregnane X receptor 83.16% 94.73%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.77% 96.31%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.25% 93.99%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.98% 96.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.17% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.92% 97.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.59% 93.40%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.26% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.23% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.02% 97.64%

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 139586377
LOTUS LTS0138527
wikiData Q77505262