PlantaeDB Logo
Login Sign-up

Phaeofuran B

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

Top
Internal ID 7b9b3c65-a477-44b2-bb45-d8e1cc4506b9
Taxonomy Organoheterocyclic compounds > Dihydrofurans
IUPAC Name (1aR,2R,3S,6R,6aS)-3-(1-hydroxybutyl)-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H18O5/c1-2-3-6(13)10-7-5(4-16-10)8(14)11-12(17-11)9(7)15/h6,8-15H,2-4H2,1H3/t6?,8-,9-,10-,11+,12-/m1/s1
InChI Key SRPYFEBUZUGTPY-UARVUDJCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C12H18O5
Molecular Weight 242.27 g/mol
Exact Mass 242.11542367 g/mol
Topological Polar Surface Area (TPSA) 82.50 Ų
XlogP -2.10
Atomic LogP (AlogP) -0.65
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
Phaeofurans B
CHEMBL490515
(1aR,2R,3S,6R,6aS)-3-(1-hydroxybutyl)-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol

2D Structure

Top
2D Structure of Phaeofuran B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.7098 70.98%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6146 61.46%
OATP2B1 inhibitior - 0.8528 85.28%
OATP1B1 inhibitior + 0.9456 94.56%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7570 75.70%
BSEP inhibitior - 0.9475 94.75%
P-glycoprotein inhibitior - 0.9432 94.32%
P-glycoprotein substrate - 0.7513 75.13%
CYP3A4 substrate - 0.5459 54.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6878 68.78%
CYP3A4 inhibition - 0.8349 83.49%
CYP2C9 inhibition - 0.8029 80.29%
CYP2C19 inhibition - 0.7816 78.16%
CYP2D6 inhibition - 0.8653 86.53%
CYP1A2 inhibition - 0.7335 73.35%
CYP2C8 inhibition - 0.9529 95.29%
CYP inhibitory promiscuity - 0.7903 79.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5169 51.69%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9507 95.07%
Skin irritation - 0.6904 69.04%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6620 66.20%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5195 51.95%
skin sensitisation - 0.7884 78.84%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7657 76.57%
Acute Oral Toxicity (c) III 0.5185 51.85%
Estrogen receptor binding + 0.5815 58.15%
Androgen receptor binding - 0.7481 74.81%
Thyroid receptor binding + 0.6172 61.72%
Glucocorticoid receptor binding + 0.5488 54.88%
Aromatase binding - 0.6401 64.01%
PPAR gamma - 0.6362 63.62%
Honey bee toxicity - 0.9184 91.84%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.6845 68.45%

Targets

Top

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 97.45% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.57% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.71% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.75% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 84.66% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 84.14% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.44% 97.09%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.32% 95.00%

Plants that contains it

Top
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

Top
PubChem 11680312
LOTUS LTS0209058
wikiData Q77375202