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4,8'-Dihydroxyspiro[2,11-dioxatricyclo[13.2.2.03,8]nonadeca-1(17),3(8),4,6,15,18-hexaene-13,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',12-trione

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 2c390a12-a148-4731-9cf2-11d21a6cce30
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 4,8'-dihydroxyspiro[2,11-dioxatricyclo[13.2.2.03,8]nonadeca-1(17),3(8),4,6,15,18-hexaene-13,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H20O9/c27-17-9-8-16-19(17)23(29)34-22-20(16)26(35-24(22)30)12-13-4-6-15(7-5-13)33-21-14(2-1-3-18(21)28)10-11-32-25(26)31/h1-7,23,28-29H,8-12H2
InChI Key LJBGNJNBADGYQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H20O9
Molecular Weight 476.40 g/mol
Exact Mass 476.11073221 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.38
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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4,8'-Dihydroxyspiro[2,11-dioxatricyclo[13.2.2.03,8]nonadeca-1(17),3(8),4,6,15,18-hexaene-13,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',12-trione
DTXSID10930288
5,15'-Dihydroxy-7,8,10',11'-tetrahydro-3H,6'H,8'H-spiro[cyclopenta[d]furo[3,4-b]pyran-1,7'-[2,5]etheno[1,9]benzodioxacyclotridecine]-3,6,8'(5H)-trione

2D Structure

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2D Structure of 4,8'-Dihydroxyspiro[2,11-dioxatricyclo[13.2.2.03,8]nonadeca-1(17),3(8),4,6,15,18-hexaene-13,3'-4,7-dioxatricyclo[7.3.0.02,6]dodeca-1(9),2(6)-diene]-5',10',12-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9563 95.63%
Caco-2 - 0.8938 89.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.9176 91.76%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8963 89.63%
OATP1B3 inhibitior + 0.9597 95.97%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8912 89.12%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate - 0.5200 52.00%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8569 85.69%
CYP3A4 inhibition - 0.8472 84.72%
CYP2C9 inhibition + 0.5358 53.58%
CYP2C19 inhibition - 0.6147 61.47%
CYP2D6 inhibition - 0.7150 71.50%
CYP1A2 inhibition - 0.5284 52.84%
CYP2C8 inhibition + 0.4450 44.50%
CYP inhibitory promiscuity - 0.7877 78.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4373 43.73%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7489 74.89%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7595 75.95%
Micronuclear - 0.5226 52.26%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.7712 77.12%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6698 66.98%
Acute Oral Toxicity (c) I 0.3586 35.86%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.7904 79.04%
Thyroid receptor binding - 0.5682 56.82%
Glucocorticoid receptor binding + 0.6541 65.41%
Aromatase binding - 0.4847 48.47%
PPAR gamma + 0.7327 73.27%
Honey bee toxicity - 0.6956 69.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9656 96.56%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.39% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.18% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.16% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.25% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.79% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.86% 93.56%
CHEMBL2581 P07339 Cathepsin D 86.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.23% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.99% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.74% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.57% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.01% 94.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.60% 96.12%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.56% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.27% 83.10%

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 197398
LOTUS LTS0205287
wikiData Q82905565