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Ohchinin

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 a8140eea-70e7-4832-8bc5-80aafe5cd9b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C=CC7=CC=CC=C7)C)CC(=O)OC)C
SMILES (Isomeric) CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)OC(=O)/C=C/C7=CC=CC=C7)C)CC(=O)OC)C
InChI InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1
InChI Key FCOMMYNXUJVOPV-VSCMBUAFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42O8
Molecular Weight 602.70 g/mol
Exact Mass 602.28796829 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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67023-80-7
2H,3H-Cyclopenta(d')naphtho(1,8-bc:2,3-b')difuran-6-acetic acid, 8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-3-hydroxy-2a,5a,6a,7-tetramethyl-5-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (2aR-(2aalpha,3beta,5beta(E),5aalpha,6alpha,6aalpha,8beta,9abeta,10aalpha,10balpha,10cbeta))-
HY-N3151
AKOS040762140
FS-9276
CS-0023374
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate

2D Structure

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2D Structure of Ohchinin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 - 0.7890 78.90%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8001 80.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7452 74.52%
OATP1B3 inhibitior + 0.8980 89.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8114 81.14%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.8068 80.68%
P-glycoprotein substrate + 0.7090 70.90%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 0.8214 82.14%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition + 0.5710 57.10%
CYP2C9 inhibition - 0.7269 72.69%
CYP2C19 inhibition - 0.8919 89.19%
CYP2D6 inhibition - 0.9574 95.74%
CYP1A2 inhibition - 0.9007 90.07%
CYP2C8 inhibition + 0.9005 90.05%
CYP inhibitory promiscuity - 0.8472 84.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4484 44.84%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9318 93.18%
Skin irritation - 0.6636 66.36%
Skin corrosion - 0.9514 95.14%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9005 90.05%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.6269 62.69%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7875 78.75%
Acute Oral Toxicity (c) I 0.6495 64.95%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding + 0.5812 58.12%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.6336 63.36%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.6615 66.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.42% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.81% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.90% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.06% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL5028 O14672 ADAM10 92.72% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 92.17% 89.44%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.62% 87.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.66% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.22% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.80% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.47% 81.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.07% 92.62%
CHEMBL4302 P08183 P-glycoprotein 1 82.76% 92.98%
CHEMBL2581 P07339 Cathepsin D 82.57% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 82.52% 94.73%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.46% 97.53%

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.
Melia azedarach

Cross-Links

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PubChem 102004580
LOTUS LTS0034920
wikiData Q104993257