Raspacionin A

Details

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Internal ID 7207baa1-7e8e-4c4c-b34e-d37306bbbeab
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(3S,5aS,6S,7S,9aS)-7-acetyloxy-6-[2-[(1S,2R,3R,6S,9R)-9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.01,6]dodecan-2-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-3-yl] acetate
SMILES (Canonical) CC1CCC2C3(C1(C)CCC4C5(CCC(C(OC5CCC4(C)OC(=O)C)(C)C)OC(=O)C)C)CCC(O3)(C(O2)(C)C)O
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@]3([C@]1(C)CC[C@H]4[C@@]5(CC[C@@H](C(O[C@H]5CC[C@]4(C)OC(=O)C)(C)C)OC(=O)C)C)CC[C@@](O3)(C(O2)(C)C)O
InChI InChI=1S/C34H56O8/c1-21-11-12-27-33(19-20-34(37,42-33)29(6,7)41-27)31(21,9)17-13-24-30(8)16-14-25(38-22(2)35)28(4,5)40-26(30)15-18-32(24,10)39-23(3)36/h21,24-27,37H,11-20H2,1-10H3/t21-,24+,25+,26+,27+,30+,31-,32+,33-,34-/m1/s1
InChI Key KXNIVDALPZHIQT-YEIMQCGSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O8
Molecular Weight 592.80 g/mol
Exact Mass 592.39751874 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Raspacionin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9520 95.20%
Caco-2 - 0.7469 74.69%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8134 81.34%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior - 0.3332 33.32%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7615 76.15%
P-glycoprotein inhibitior + 0.7195 71.95%
P-glycoprotein substrate + 0.5235 52.35%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8598 85.98%
CYP3A4 inhibition - 0.7044 70.44%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.8241 82.41%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8985 89.85%
CYP2C8 inhibition + 0.6826 68.26%
CYP inhibitory promiscuity - 0.9596 95.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6755 67.55%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.5693 56.93%
Skin corrosion - 0.8891 88.91%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5900 59.00%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6351 63.51%
skin sensitisation - 0.8796 87.96%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6021 60.21%
Acute Oral Toxicity (c) III 0.4538 45.38%
Estrogen receptor binding + 0.6443 64.43%
Androgen receptor binding + 0.7129 71.29%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6922 69.22%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.6427 64.27%
Honey bee toxicity - 0.7215 72.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9687 96.87%

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 98.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.28% 91.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.87% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.42% 89.05%
CHEMBL4040 P28482 MAP kinase ERK2 87.47% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 87.27% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.39% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.15% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.67% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.32% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.28% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.98% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.72% 82.69%
CHEMBL2581 P07339 Cathepsin D 83.13% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101428652
LOTUS LTS0102684
wikiData Q104402190