PlantaeDB Logo
Login Sign-up

Spiroxanthoquinodin 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 3f48ccb9-a2cc-482f-83bc-197ab0c4ad0e
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name dimethyl (1S,1'S,2S,3R,12'R,12'aS)-1,3,5,7',8',12'-hexahydroxy-7-methyl-4,9'-dioxospiro[1,3-dihydronaphthalene-2,4'-5,10,11,12-tetrahydro-1H-cyclohepta[c]xanthene]-1',12'a-dicarboxylate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C(C3(C2O)CC4=CC(=C5C(=C6C(=O)CCC(C6(OC5=C4C(C=C3)C(=O)OC)C(=O)OC)O)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)[C@@H]([C@@]3([C@H]2O)CC4=CC(=C5C(=C6C(=O)CC[C@H]([C@]6(OC5=C4[C@H](C=C3)C(=O)OC)C(=O)OC)O)O)O)O
InChI InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3/t14-,19+,27-,28-,31+,32+/m0/s1
InChI Key VNIZAJZTVLZYGC-VRCXXQDVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H30O13
Molecular Weight 622.60 g/mol
Exact Mass 622.16864101 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Spiroxanthoquinodin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9076 90.76%
Caco-2 - 0.8477 84.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5202 52.02%
OATP2B1 inhibitior - 0.5794 57.94%
OATP1B1 inhibitior + 0.8577 85.77%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9405 94.05%
P-glycoprotein inhibitior + 0.7677 76.77%
P-glycoprotein substrate + 0.6355 63.55%
CYP3A4 substrate + 0.7303 73.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.8207 82.07%
CYP2C9 inhibition - 0.7494 74.94%
CYP2C19 inhibition - 0.6824 68.24%
CYP2D6 inhibition - 0.7964 79.64%
CYP1A2 inhibition - 0.6049 60.49%
CYP2C8 inhibition + 0.7089 70.89%
CYP inhibitory promiscuity - 0.8314 83.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5201 52.01%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7107 71.07%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4113 41.13%
Micronuclear + 0.5859 58.59%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5550 55.50%
Acute Oral Toxicity (c) I 0.3468 34.68%
Estrogen receptor binding + 0.8490 84.90%
Androgen receptor binding + 0.7496 74.96%
Thyroid receptor binding + 0.5793 57.93%
Glucocorticoid receptor binding + 0.8139 81.39%
Aromatase binding + 0.6834 68.34%
PPAR gamma + 0.6520 65.20%
Honey bee toxicity - 0.7494 74.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9363 93.63%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.85% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.37% 96.38%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.20% 91.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.19% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.19% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 92.82% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.78% 91.07%
CHEMBL2581 P07339 Cathepsin D 91.14% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.04% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.41% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.30% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.65% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.36% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 86.92% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.43% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.18% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.02% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 83.10% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.36% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.00% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.65% 93.04%
CHEMBL5028 O14672 ADAM10 81.52% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.05% 92.94%

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 139590964
LOTUS LTS0006808
wikiData Q105289663