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Aphidicolin A1

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 d6730fd7-7e09-4038-82d5-237f80cb17cf
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives
IUPAC Name [(1S,2S,3R,5R,10R,11R,14S,16R,17R)-3,17-dihydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(CCC23CC1CC2CCC4C3(C(CC5C4(COC(O5)(C)C)C)O)C)O
SMILES (Isomeric) CC(=O)OC[C@]1(CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]4[C@@]3([C@@H](C[C@@H]5[C@]4(COC(O5)(C)C)C)O)C)O
InChI InChI=1S/C25H40O6/c1-15(26)29-14-25(28)9-8-24-12-17(25)10-16(24)6-7-18-22(4)13-30-21(2,3)31-20(22)11-19(27)23(18,24)5/h16-20,27-28H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,22-,23+,24-,25-/m0/s1
InChI Key ZMLHWLZKCQDODU-UZSINEPRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O6
Molecular Weight 436.60 g/mol
Exact Mass 436.28248899 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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[(1S,2S,3R,5R,10R,11R,14S,16R,17R)-3,17-dihydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl]methyl acetate
((1S,2S,3R,5R,10R,11R,14S,16R,17R)-3,17-Dihydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo(14.3.1.0,.0,.0,)icosan-17-yl)methyl acetic acid
((1S,2S,3R,5R,10R,11R,14S,16R,17R)-3,17-dihydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo(14.3.1.01,14.02,11.05,10)icosan-17-yl)methyl acetate
[(1S,2S,3R,5R,10R,11R,14S,16R,17R)-3,17-Dihydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0,.0,.0,]icosan-17-yl]methyl acetic acid
RefChem:113317
CHEBI:224752

2D Structure

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2D Structure of Aphidicolin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8880 88.80%
Caco-2 - 0.6152 61.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7727 77.27%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8989 89.89%
OATP1B3 inhibitior + 0.8822 88.22%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7512 75.12%
P-glycoprotein inhibitior - 0.7119 71.19%
P-glycoprotein substrate + 0.5176 51.76%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.9457 94.57%
CYP2C9 inhibition - 0.8399 83.99%
CYP2C19 inhibition - 0.8335 83.35%
CYP2D6 inhibition - 0.9652 96.52%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9683 96.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6575 65.75%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.6823 68.23%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3690 36.90%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.7767 77.67%
skin sensitisation - 0.9215 92.15%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4510 45.10%
Acute Oral Toxicity (c) I 0.5572 55.72%
Estrogen receptor binding + 0.8699 86.99%
Androgen receptor binding + 0.6370 63.70%
Thyroid receptor binding + 0.6340 63.40%
Glucocorticoid receptor binding + 0.8019 80.19%
Aromatase binding + 0.7730 77.30%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7777 77.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5207 52.07%
Fish aquatic toxicity + 0.9193 91.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.89% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.32% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 91.30% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.19% 94.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.97% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.46% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.16% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.13% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.00% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.72% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.74% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.62% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.24% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 82.23% 91.49%
CHEMBL5028 O14672 ADAM10 82.06% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.43% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

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 145721109
LOTUS LTS0077937
wikiData Q105379503