Albaspidin

Details

Top
Internal ID a1b26d3a-33e5-4942-b4c8-5f6d2e2e25cc
Taxonomy Organic acids and derivatives > Vinylogous acids
IUPAC Name 2-butanoyl-4-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILES (Canonical) CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
SMILES (Isomeric) CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
InChI InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h28-31H,7-11H2,1-6H3
InChI Key LERMFXSHTYHCCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H32O8
Molecular Weight 460.50 g/mol
Exact Mass 460.20971797 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
Albaspidin BB
58409-52-2
644-61-1
NSC-112919
4P3824690P
2,5-Cyclohexadien-1-one, 2,2'-methylenebis(3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-
2,5-Cyclohexadien-1-one, 2,2'-methylenebis(6-butyryl-3,5-dihydroxy-4,4-dimethyl-
UNII-4P3824690P
ALBASPIDIN [MI]
Oprea1_167830
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Albaspidin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9669 96.69%
Caco-2 - 0.5784 57.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 0.5725 57.25%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5809 58.09%
P-glycoprotein inhibitior - 0.5963 59.63%
P-glycoprotein substrate - 0.8910 89.10%
CYP3A4 substrate - 0.5223 52.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.6033 60.33%
CYP2C9 inhibition - 0.6784 67.84%
CYP2C19 inhibition - 0.7344 73.44%
CYP2D6 inhibition - 0.8686 86.86%
CYP1A2 inhibition - 0.9107 91.07%
CYP2C8 inhibition - 0.8647 86.47%
CYP inhibitory promiscuity - 0.5684 56.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8966 89.66%
Carcinogenicity (trinary) Non-required 0.6238 62.38%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.4917 49.17%
Skin irritation - 0.6383 63.83%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8029 80.29%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.6480 64.80%
skin sensitisation - 0.5372 53.72%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.6761 67.61%
Acute Oral Toxicity (c) III 0.5386 53.86%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding - 0.6342 63.42%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.6629 66.29%
Aromatase binding + 0.6382 63.82%
PPAR gamma + 0.6923 69.23%
Honey bee toxicity - 0.9395 93.95%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9690 96.90%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.56% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.46% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 89.45% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%

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.
Dryopteris aitoniana
Dryopteris villarii

Cross-Links

Top
PubChem 42738
LOTUS LTS0050729
wikiData Q105150755