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Anastomosacetal 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 d9a503c9-f3cf-4f2a-a565-405ef1ffb305
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
IUPAC Name (8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)C1CCC(C(O1)O)C2(CCC3C2(CCC4C3CCC5=CC(=O)C=CC45C)C)O
SMILES (Isomeric) CC(C)[C@H]1CC[C@@H]([C@@H](O1)O)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)O
InChI InChI=1S/C27H40O4/c1-16(2)23-8-7-22(24(29)31-23)27(30)14-11-21-19-6-5-17-15-18(28)9-12-25(17,3)20(19)10-13-26(21,27)4/h9,12,15-16,19-24,29-30H,5-8,10-11,13-14H2,1-4H3/t19-,20+,21+,22+,23-,24-,25+,26+,27+/m1/s1
InChI Key QWDVZDQDEVDTOE-DLDPTGDWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H40O4
Molecular Weight 428.60 g/mol
Exact Mass 428.29265975 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(10R,13S,17S)-17-hydroxy-17-((2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-one
(10R,13S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-((2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-3-one
(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-[(2R,3R,6R)-2-hydroxy-6-propan-2-yloxan-3-yl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
RefChem:112538
CHEMBL468239

2D Structure

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2D Structure of Anastomosacetal A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9827 98.27%
Caco-2 - 0.6957 69.57%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7800 78.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.8773 87.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7322 73.22%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.8935 89.35%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.8543 85.43%
CYP2C8 inhibition + 0.4503 45.03%
CYP inhibitory promiscuity - 0.8878 88.78%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9772 97.72%
Skin irritation + 0.5545 55.45%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.7697 76.97%
Human Ether-a-go-go-Related Gene inhibition + 0.7455 74.55%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.7788 77.88%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7628 76.28%
Acute Oral Toxicity (c) I 0.7478 74.78%
Estrogen receptor binding + 0.8760 87.60%
Androgen receptor binding + 0.8643 86.43%
Thyroid receptor binding + 0.6408 64.08%
Glucocorticoid receptor binding + 0.8301 83.01%
Aromatase binding + 0.7821 78.21%
PPAR gamma + 0.5706 57.06%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9862 98.62%

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
CHEMBL226 P30542 Adenosine A1 receptor 97.38% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.82% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.77% 91.11%
CHEMBL1871 P10275 Androgen Receptor 92.88% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.42% 94.45%
CHEMBL4072 P07858 Cathepsin B 91.00% 93.67%
CHEMBL2581 P07339 Cathepsin D 90.95% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.15% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.37% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.07% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.15% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.85% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 84.81% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.57% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.45% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.67% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.33% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.19% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.08% 94.50%

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 10646207
LOTUS LTS0043286
wikiData Q105229124