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KadcoccilactoneF

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 f31563a4-94f3-4cb1-8671-7040a4ddcc0e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1S,3R,7R,10S,13S,14R,15S)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,14-trimethyl-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-15-yl] acetate
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2=C3CCC4(CC56C(CCC4C3(C(C2)OC(=O)C)C)C(OC5CC(=O)O6)(C)C)O)O
SMILES (Isomeric) C[C@H]1C[C@H](OC1=O)[C@H]([C@@H](C)C2=C3CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4[C@]3([C@H](C2)OC(=O)C)C)C(O[C@@H]5CC(=O)O6)(C)C)O)O
InChI InChI=1S/C31H44O9/c1-15-11-20(38-27(15)35)26(34)16(2)18-12-23(37-17(3)32)29(6)19(18)9-10-30(36)14-31-21(7-8-22(29)30)28(4,5)39-24(31)13-25(33)40-31/h15-16,20-24,26,34,36H,7-14H2,1-6H3/t15-,16-,20-,21-,22-,23-,24+,26-,29-,30-,31+/m0/s1
InChI Key AFJWIMRRIPHKJI-AARCZNEPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O9
Molecular Weight 560.70 g/mol
Exact Mass 560.29853298 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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KadcoccilactoneF

2D Structure

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2D Structure of KadcoccilactoneF

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.7980 79.80%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7931 79.31%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8393 83.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.8296 82.96%
P-glycoprotein inhibitior + 0.6723 67.23%
P-glycoprotein substrate + 0.5861 58.61%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.6022 60.22%
CYP2C9 inhibition - 0.5165 51.65%
CYP2C19 inhibition - 0.7631 76.31%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.5740 57.40%
CYP2C8 inhibition + 0.6455 64.55%
CYP inhibitory promiscuity - 0.9236 92.36%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4291 42.91%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9277 92.77%
Skin irritation + 0.5497 54.97%
Skin corrosion - 0.9062 90.62%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6792 67.92%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8249 82.49%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6686 66.86%
Acute Oral Toxicity (c) I 0.3465 34.65%
Estrogen receptor binding + 0.7341 73.41%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding - 0.5247 52.47%
Glucocorticoid receptor binding + 0.8035 80.35%
Aromatase binding + 0.7559 75.59%
PPAR gamma + 0.6346 63.46%
Honey bee toxicity - 0.6901 69.01%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9892 98.92%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.74% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.98% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.35% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.99% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.95% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.13% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.81% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.79% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.03% 94.45%
CHEMBL1902 P62942 FK506-binding protein 1A 84.33% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.64% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.54% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.48% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.15% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.00% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.92% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.02% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.00% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.92% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.91% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.42% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.55% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.09% 100.00%
CHEMBL5028 O14672 ADAM10 80.04% 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.
Kadsura coccinea

Cross-Links

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PubChem 145709186
LOTUS LTS0269154
wikiData Q104911269