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Oxirapentyn F

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 ebc833d6-915c-4005-8a69-ef6139b7ccaf
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1aS,2S,3S,4S,4aS,7R,8aS)-2,3,4-trihydroxy-6,6-dimethyl-3-(3-methylbut-3-en-1-ynyl)-1a,2,4,4a,7,8-hexahydrooxireno[2,3-e]chromen-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H24O7/c1-9(2)6-7-17(22)12(20)14-18(15(25-18)13(17)21)8-11(23-10(3)19)16(4,5)24-14/h11-15,20-22H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17+,18-/m1/s1
InChI Key CKOXTYVYLDHQFC-CSJOOHGPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H24O7
Molecular Weight 352.40 g/mol
Exact Mass 352.15220310 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.33
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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CHEMBL3289780

2D Structure

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2D Structure of Oxirapentyn F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8035 80.35%
Caco-2 - 0.6627 66.27%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5727 57.27%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.9208 92.08%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.8366 83.66%
P-glycoprotein inhibitior - 0.7245 72.45%
P-glycoprotein substrate - 0.8244 82.44%
CYP3A4 substrate + 0.6306 63.06%
CYP2C9 substrate - 0.8139 81.39%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition - 0.6247 62.47%
CYP2C9 inhibition - 0.8445 84.45%
CYP2C19 inhibition - 0.7566 75.66%
CYP2D6 inhibition - 0.8995 89.95%
CYP1A2 inhibition - 0.8109 81.09%
CYP2C8 inhibition - 0.6897 68.97%
CYP inhibitory promiscuity - 0.8092 80.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5827 58.27%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9561 95.61%
Skin irritation - 0.6494 64.94%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6922 69.22%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.6584 65.84%
skin sensitisation - 0.7234 72.34%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.8567 85.67%
Acute Oral Toxicity (c) III 0.5095 50.95%
Estrogen receptor binding + 0.7598 75.98%
Androgen receptor binding + 0.6797 67.97%
Thyroid receptor binding + 0.6339 63.39%
Glucocorticoid receptor binding + 0.5593 55.93%
Aromatase binding + 0.6918 69.18%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.7363 73.63%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9622 96.22%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.26% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 87.67% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.61% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.00% 98.95%

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 90681913
LOTUS LTS0005281
wikiData Q77479047