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Ohchinin Acetate

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 62e23faa-f453-4aa0-81ef-7f88035d7036
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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)
SMILES (Isomeric)
InChI InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1
InChI Key JYFHWXOCTSBEPC-CUNMOGCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44O9
Molecular Weight 644.70 g/mol
Exact Mass 644.29853298 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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CHEBI:67308
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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
(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl (2E)-3-phenylprop-2-enoate
((1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-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
(2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta(d)naphtho(2,3-b:1,8-b'c')difuran-5-yl (2E)-3-phenylprop-2-enoate
RefChem:167989
67023-81-8
orb1681978
CHEMBL1774399
SCHEMBL30278898
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ohchinin Acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 - 0.7810 78.10%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7912 79.12%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.7250 72.50%
OATP1B3 inhibitior + 0.9071 90.71%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9968 99.68%
P-glycoprotein inhibitior + 0.8813 88.13%
P-glycoprotein substrate + 0.7183 71.83%
CYP3A4 substrate + 0.7250 72.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition + 0.6170 61.70%
CYP2C9 inhibition - 0.7943 79.43%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.8995 89.95%
CYP inhibitory promiscuity - 0.5319 53.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4433 44.33%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.7206 72.06%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9072 90.72%
Micronuclear + 0.5074 50.74%
Hepatotoxicity + 0.6071 60.71%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6466 64.66%
Acute Oral Toxicity (c) I 0.5488 54.88%
Estrogen receptor binding + 0.8646 86.46%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding + 0.6513 65.13%
Glucocorticoid receptor binding + 0.8261 82.61%
Aromatase binding + 0.6344 63.44%
PPAR gamma + 0.8046 80.46%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
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 99.09% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.59% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.35% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.43% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.41% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.54% 95.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 95.14% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.56% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL5028 O14672 ADAM10 91.53% 97.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.97% 87.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.73% 93.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.61% 81.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.26% 89.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.63% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.61% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.10% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 83.18% 94.73%
CHEMBL2581 P07339 Cathepsin D 80.76% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.37% 99.23%

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 52952322
NPASS NPC61967
ChEMBL CHEMBL1774399
LOTUS LTS0269184
wikiData Q27135765