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Spirosorbicillinol C

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

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Internal ID 9f12a069-db03-4ab3-87fa-9987d87282f9
Taxonomy Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
IUPAC Name methyl (2R,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,6,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-8,10,13,15-16,18,26-27,32H,9,11H2,1-4H3/b6-5+,8-7+,17-14-/t13?,15-,16+,18+,23?,24-,25-/m0/s1
InChI Key RMUNHLRRMGZDJJ-DCNJXBJSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H28O10
Molecular Weight 488.50 g/mol
Exact Mass 488.16824709 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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methyl (2R,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,6,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate
Methyl (2R,4ar,5S,5's,8'z,8ar)-5,5'-dihydroxy-8'-((2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene)-1',5'-dimethyl-3,6',7'-trioxo-4a,5,6,8a-tetrahydro-3H-spiro(1,4-benzodioxine-2,2'-bicyclo(2.2.2)octane)-7-carboxylic acid
methyl (2R,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-((2E,4E)-1-hydroxyhexa-2,4-dienylidene)-1',5'-dimethyl-3,6',7'-trioxospiro(4a,5,6,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo(2.2.2)octane)-7-carboxylate
Methyl (2R,4ar,5S,5's,8'z,8ar)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1',5'-dimethyl-3,6',7'-trioxo-4a,5,6,8a-tetrahydro-3H-spiro[1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylic acid
RefChem:184934
CHEBI:208409

2D Structure

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2D Structure of Spirosorbicillinol C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9499 94.99%
Caco-2 - 0.7575 75.75%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5611 56.11%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8289 82.89%
OATP1B3 inhibitior + 0.9068 90.68%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8896 88.96%
P-glycoprotein inhibitior + 0.7032 70.32%
P-glycoprotein substrate + 0.5342 53.42%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8923 89.23%
CYP3A4 inhibition - 0.8682 86.82%
CYP2C9 inhibition - 0.9458 94.58%
CYP2C19 inhibition - 0.9394 93.94%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.9129 91.29%
CYP2C8 inhibition + 0.5457 54.57%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4674 46.74%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.5940 59.40%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6963 69.63%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8049 80.49%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5670 56.70%
Acute Oral Toxicity (c) III 0.4057 40.57%
Estrogen receptor binding + 0.6643 66.43%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding + 0.5807 58.07%
Glucocorticoid receptor binding + 0.7502 75.02%
Aromatase binding + 0.6083 60.83%
PPAR gamma + 0.6880 68.80%
Honey bee toxicity - 0.7500 75.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7733 77.33%

Targets

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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 98.59% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.16% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.16% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 91.62% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.61% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.81% 95.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.05% 85.30%
CHEMBL5028 O14672 ADAM10 83.15% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.59% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.31% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.30% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.27% 95.89%

Plants that contains it

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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

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PubChem 139585698
LOTUS LTS0211126
wikiData Q77489637