PlantaeDB Logo
Login Sign-up

Saquayamycin B1

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 5e3a8243-6d55-46f1-9c45-782936af7597
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (3R,4aR,12bS)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical) CC1C2C(CC(O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6(C5(C(=O)CC(C6)(C)O)O)O)O)OC7CC(=O)C(OC7O2)C
SMILES (Isomeric) C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O)O)O)O)O[C@H]7CC(=O)[C@@H](O[C@H]7O2)C
InChI InChI=1S/C31H32O12/c1-12-17(32)8-20-28(41-12)43-27-13(2)40-18(9-19(27)42-20)14-4-5-15-22(24(14)34)25(35)16-6-7-30(38)11-29(3,37)10-21(33)31(30,39)23(16)26(15)36/h4-7,12-13,18-20,27-28,34,37-39H,8-11H2,1-3H3/t12-,13+,18+,19+,20-,27+,28-,29-,30-,31-/m0/s1
InChI Key CTSPXNCFVRSKKD-AYIWFLJGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H32O12
Molecular Weight 596.60 g/mol
Exact Mass 596.18937645 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
99260-68-1
(3R,4aR,12bS)-9-[(1R,3R,5S,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CHEMBL2071399

2D Structure

Top
2D Structure of Saquayamycin B1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5940 59.40%
OATP2B1 inhibitior - 0.5754 57.54%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.8907 89.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9012 90.12%
P-glycoprotein inhibitior + 0.7125 71.25%
P-glycoprotein substrate + 0.7220 72.20%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.8591 85.91%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.8702 87.02%
CYP2C8 inhibition + 0.7081 70.81%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5314 53.14%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.6288 62.88%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis + 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6089 60.89%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7739 77.39%
Acute Oral Toxicity (c) I 0.5484 54.84%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding + 0.5617 56.17%
Glucocorticoid receptor binding + 0.7844 78.44%
Aromatase binding + 0.7025 70.25%
PPAR gamma + 0.6684 66.84%
Honey bee toxicity - 0.7794 77.94%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9929 99.29%

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 99.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 92.57% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.25% 99.23%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.59% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.09% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.81% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.58% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.55% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.47% 92.88%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 87.98% 95.72%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.56% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.04% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.41% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.28% 85.14%
CHEMBL301 P24941 Cyclin-dependent kinase 2 85.87% 91.23%
CHEMBL226 P30542 Adenosine A1 receptor 85.00% 95.93%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.14% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.92% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.32% 91.24%
CHEMBL1951 P21397 Monoamine oxidase A 81.24% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.21% 86.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.27% 97.33%

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 70695192
LOTUS LTS0053842
wikiData Q72507022