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Officimalonic acid 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 d4e136b7-5810-4698-8c0d-af02440e7b7c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name 3-[(1R,2S,3'R,3aR,3'aR,4'R,5R,7aS,7'aR)-3'-[(2R)-1-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]propan-2-yl]-2,4'-dihydroxy-3'a,4,4,7a,7'a-pentamethyl-7'-oxospiro[2,3,3a,5,6,7-hexahydroindene-1,6'-2,3,4,5-tetrahydro-1H-indene]-5-yl]oxy-3-oxopropanoic acid
SMILES (Canonical) CC1=C(C(=O)OC1CC(C)C2CCC3(C2(C(CC4(C3=O)C(CC5C4(CCC(C5(C)C)OC(=O)CC(=O)O)C)O)O)C)C)C
SMILES (Isomeric) CC1=C(C(=O)O[C@H]1C[C@@H](C)[C@H]2CC[C@@]3([C@@]2([C@@H](C[C@]4(C3=O)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CC(=O)O)C)O)O)C)C)C
InChI InChI=1S/C34H50O9/c1-17(13-21-18(2)19(3)28(40)42-21)20-9-11-32(7)29(41)34(16-24(36)33(20,32)8)23(35)14-22-30(4,5)25(10-12-31(22,34)6)43-27(39)15-26(37)38/h17,20-25,35-36H,9-16H2,1-8H3,(H,37,38)/t17-,20-,21+,22+,23+,24-,25-,31+,32+,33+,34-/m1/s1
InChI Key UDBAOVMCUDEARR-WEEUIZGTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O9
Molecular Weight 602.80 g/mol
Exact Mass 602.34548317 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.61
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Officimalonic acid A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 - 0.8084 80.84%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8057 80.57%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8102 81.02%
OATP1B3 inhibitior + 0.7972 79.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.7791 77.91%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.6089 60.89%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 0.8198 81.98%
CYP2D6 substrate - 0.9029 90.29%
CYP3A4 inhibition + 0.6029 60.29%
CYP2C9 inhibition - 0.7520 75.20%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.7786 77.86%
CYP2C8 inhibition + 0.6256 62.56%
CYP inhibitory promiscuity - 0.7885 78.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5802 58.02%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9180 91.80%
Skin irritation + 0.5844 58.44%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5882 58.82%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.7998 79.98%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7534 75.34%
Acute Oral Toxicity (c) I 0.7663 76.63%
Estrogen receptor binding + 0.6788 67.88%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.8039 80.39%
Aromatase binding + 0.8186 81.86%
PPAR gamma + 0.6481 64.81%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.00% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.75% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.95% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.41% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 87.19% 92.98%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.13% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.64% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.83% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.62% 95.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.58% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.55% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.28% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 82.26% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.96% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.49% 89.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.00% 87.67%
CHEMBL2996 Q05655 Protein kinase C delta 80.57% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 80.46% 94.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.45% 95.00%
CHEMBL5028 O14672 ADAM10 80.25% 97.50%

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 139586140
LOTUS LTS0121603
wikiData Q77499733