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Cryptosporioptide 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

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Internal ID 6d7ae50d-647c-45c9-9326-d3d50ad5e758
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name 2-[[(1R,12R,14R,15R)-6-[(1R,12R,14R,15R)-15-(2-carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxycarbonyl]butanoic acid
SMILES (Canonical) CCC(C(=O)O)C(=O)OC1C2(C(O2)C(=O)C3=C(C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)OC7(C(C8(C(O8)C(=O)C7=C6O)C)OC(=O)CC(=O)O)C)O)OC13C)O)C
SMILES (Isomeric) CCC(C(=O)O)C(=O)O[C@H]1[C@@]2([C@@H](O2)C(=O)C3=C(C4=C(C=CC(=C4O)C5=C(C6=C(C=C5)O[C@]7([C@H]([C@@]8([C@@H](O8)C(=O)C7=C6O)C)OC(=O)CC(=O)O)C)O)O[C@@]13C)O)C
InChI InChI=1S/C38H34O18/c1-6-12(31(48)49)32(50)52-34-36(3)22(28(47)30-38(34,5)56-30)26(45)20-16(54-36)10-8-14(24(20)43)13-7-9-15-19(23(13)42)25(44)21-27(46)29-37(4,55-29)33(35(21,2)53-15)51-18(41)11-17(39)40/h7-10,12,29-30,33-34,42-45H,6,11H2,1-5H3,(H,39,40)(H,48,49)/t12?,29-,30-,33+,34+,35+,36+,37-,38-/m0/s1
InChI Key LAHOZMDSUWLRDY-JNEPIJITSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H34O18
Molecular Weight 778.70 g/mol
Exact Mass 778.17451423 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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2-(((1R,12R,14R,15R)-6-((1R,12R,14R,15R)-15-(2-carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo(8.5.0.03,8.012,14)pentadeca-3(8),4,6,9-tetraen-6-yl)-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo(8.5.0.03,8.012,14)pentadeca-3(8),4,6,9-tetraen-15-yl)oxycarbonyl)butanoic acid
2-[[(1R,12R,14R,15R)-6-[(1R,12R,14R,15R)-15-(2-carboxyacetyl)oxy-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-6-yl]-7,9-dihydroxy-1,14-dimethyl-11-oxo-2,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-3(8),4,6,9-tetraen-15-yl]oxycarbonyl]butanoic acid
RefChem:128660
SCHEMBL30355256
CHEBI:199177

2D Structure

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2D Structure of Cryptosporioptide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9708 97.08%
Caco-2 - 0.8522 85.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5943 59.43%
OATP2B1 inhibitior - 0.7062 70.62%
OATP1B1 inhibitior + 0.8058 80.58%
OATP1B3 inhibitior + 0.8691 86.91%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7661 76.61%
P-glycoprotein substrate - 0.5156 51.56%
CYP3A4 substrate + 0.6524 65.24%
CYP2C9 substrate + 0.6005 60.05%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.7539 75.39%
CYP2C9 inhibition - 0.7103 71.03%
CYP2C19 inhibition - 0.7653 76.53%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.9159 91.59%
CYP2C8 inhibition + 0.5794 57.94%
CYP inhibitory promiscuity - 0.6945 69.45%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4875 48.75%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7362 73.62%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7277 72.77%
Micronuclear + 0.7318 73.18%
Hepatotoxicity + 0.5848 58.48%
skin sensitisation - 0.7888 78.88%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7399 73.99%
Acute Oral Toxicity (c) III 0.3901 39.01%
Estrogen receptor binding + 0.8154 81.54%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6061 60.61%
Glucocorticoid receptor binding + 0.7533 75.33%
Aromatase binding + 0.6693 66.93%
PPAR gamma + 0.7805 78.05%
Honey bee toxicity - 0.8592 85.92%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9834 98.34%

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 98.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.91% 90.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.15% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.80% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.78% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 84.24% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.79% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.73% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.53% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.18% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.36% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720532
LOTUS LTS0256796
wikiData Q105148645