PlantaeDB Logo
Login Sign-up

Asticolorin 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 48e94e85-b9c1-4a41-a9da-d39f75a7ab00
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 6,16,24-trihydroxy-3,8,22,27,29-pentamethyl-11,15,19-trioxaoctacyclo[14.14.1.02,14.04,12.05,10.018,26.020,25.027,31]hentriaconta-2(14),3,5,7,9,12,18(26),20,22,24,29-undecaen-17-one
SMILES (Canonical) CC1=CC2C3C(C1)(C4=C(C(=O)C3(OC5=C2C(=C6C(=C5)OC7=CC(=CC(=C76)O)C)C)O)OC8=CC(=CC(=C84)O)C)C
SMILES (Isomeric) CC1=CC2C3C(C1)(C4=C(C(=O)C3(OC5=C2C(=C6C(=C5)OC7=CC(=CC(=C76)O)C)C)O)OC8=CC(=CC(=C84)O)C)C
InChI InChI=1S/C33H28O7/c1-13-7-18(34)26-20(9-13)38-22-11-23-24(16(4)25(22)26)17-6-15(3)12-32(5)28-27-19(35)8-14(2)10-21(27)39-29(28)31(36)33(37,40-23)30(17)32/h6-11,17,30,34-35,37H,12H2,1-5H3
InChI Key QPGYUCLUVQROTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H28O7
Molecular Weight 536.60 g/mol
Exact Mass 536.18350323 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.95
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

Top
93376-71-7
Benzo[kl]bisbenzofuro[3,2-b:2',3'-i]xanthen-9(3aH)-one, 3,9a,17b,17c-tetrahydro-4,9a,16-trihydroxy-2,3a,6,14,17-pentamethyl-, (3aS,9aS,17bR,17cR)-
DTXSID701100638

2D Structure

Top
2D Structure of Asticolorin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9713 97.13%
Caco-2 - 0.7087 70.87%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7056 70.56%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8758 87.58%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9784 97.84%
P-glycoprotein inhibitior + 0.7697 76.97%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6764 67.64%
CYP2C9 substrate - 0.6099 60.99%
CYP2D6 substrate - 0.7990 79.90%
CYP3A4 inhibition - 0.6555 65.55%
CYP2C9 inhibition + 0.6284 62.84%
CYP2C19 inhibition + 0.6054 60.54%
CYP2D6 inhibition - 0.8233 82.33%
CYP1A2 inhibition + 0.5639 56.39%
CYP2C8 inhibition + 0.6540 65.40%
CYP inhibitory promiscuity + 0.7287 72.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.5364 53.64%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.8343 83.43%
Skin irritation - 0.6288 62.88%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7782 77.82%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7227 72.27%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7320 73.20%
Acute Oral Toxicity (c) I 0.4244 42.44%
Estrogen receptor binding + 0.8186 81.86%
Androgen receptor binding + 0.7677 76.77%
Thyroid receptor binding + 0.6401 64.01%
Glucocorticoid receptor binding + 0.8533 85.33%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.7804 78.04%
Honey bee toxicity - 0.7793 77.93%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9944 99.44%

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 98.31% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.80% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.47% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 93.69% 89.63%
CHEMBL2581 P07339 Cathepsin D 91.10% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.72% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 89.12% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.85% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.34% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.61% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.14% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.00% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.78% 94.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.07% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.03% 97.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.85% 91.49%
CHEMBL4208 P20618 Proteasome component C5 82.47% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.41% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 82.41% 94.75%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.92% 91.24%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.63% 86.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.01% 94.80%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.93% 92.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.79% 91.38%
CHEMBL4530 P00488 Coagulation factor XIII 80.76% 96.00%

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 131750964
LOTUS LTS0261872
wikiData Q104396100