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Stereumin U

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 0ed26298-a95f-4ad8-bb0f-11419fbcc270
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3aR,5S,5aS,8R,9S,9aR,9bS)-5,8-dimethyl-1-methylidene-5,5a,9,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a,8,9,9b-tetrol
SMILES (Canonical) CC1CC2(C(C3C1C=CC(C3O)(C)O)(C(=C)CO2)O)O
SMILES (Isomeric) C[C@H]1C[C@@]2([C@]([C@@H]3[C@@H]1C=C[C@@]([C@H]3O)(C)O)(C(=C)CO2)O)O
InChI InChI=1S/C15H22O5/c1-8-6-14(18)15(19,9(2)7-20-14)11-10(8)4-5-13(3,17)12(11)16/h4-5,8,10-12,16-19H,2,6-7H2,1,3H3/t8-,10+,11+,12-,13+,14+,15+/m0/s1
InChI Key VYPRBOJHKULSRI-GEDYJJONSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H22O5
Molecular Weight 282.33 g/mol
Exact Mass 282.14672380 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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(3aR,5S,5aS,8R,9S,9aR,9bS)-5,8-dimethyl-1-methylidene-5,5a,9,9a-tetrahydro-4H-benzo(e)(1)benzofuran-3a,8,9,9b-tetrol
(3aR,5S,5aS,8R,9S,9aR,9bS)-5,8-dimethyl-1-methylidene-5,5a,9,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a,8,9,9b-tetrol
RefChem:185673
CHEBI:208355
(3aR,5S,5aS,8R,9S,9aR,9bS)-5,8-dimethyl-1-methylidene-5,5a,9,9a-tetrahydro-4H-benzo[e][1]benzouran-3a,8,9,9b-tetrol

2D Structure

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2D Structure of Stereumin U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9095 90.95%
Caco-2 - 0.6252 62.52%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5979 59.79%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8933 89.33%
OATP1B3 inhibitior + 0.9592 95.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9365 93.65%
P-glycoprotein inhibitior - 0.9259 92.59%
P-glycoprotein substrate - 0.7606 76.06%
CYP3A4 substrate + 0.5779 57.79%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8221 82.21%
CYP3A4 inhibition - 0.8974 89.74%
CYP2C9 inhibition - 0.8793 87.93%
CYP2C19 inhibition - 0.8346 83.46%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.8687 86.87%
CYP2C8 inhibition - 0.8498 84.98%
CYP inhibitory promiscuity - 0.8830 88.30%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5471 54.71%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9351 93.51%
Skin irritation - 0.6491 64.91%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6976 69.76%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6251 62.51%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.5386 53.86%
Acute Oral Toxicity (c) III 0.3756 37.56%
Estrogen receptor binding + 0.5454 54.54%
Androgen receptor binding + 0.6153 61.53%
Thyroid receptor binding + 0.6755 67.55%
Glucocorticoid receptor binding + 0.5992 59.92%
Aromatase binding - 0.6057 60.57%
PPAR gamma + 0.5460 54.60%
Honey bee toxicity - 0.8616 86.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9836 98.36%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.32% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.71% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.63% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.31% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.42% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.88% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.26% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.10% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.90% 97.25%

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 139588154
LOTUS LTS0167505
wikiData Q105299134