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Calcaride 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 d0c1adb0-d508-49f0-b69e-3c9defafaa18
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name (4R,8R,18R,23S,27R)-14,23,31,33-tetrahydroxy-12-methoxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
SMILES (Canonical) CC1CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC(=O)OC(CC3=C(C(=CC(=C3)OC)O)C(=O)OC(CC(=O)OCC(CC(=O)O1)O)C)C)C
SMILES (Isomeric) C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC3=C(C(=CC(=C3)OC)O)C(=O)O[C@@H](CC(=O)OC[C@H](CC(=O)O1)O)C)C)C
InChI InChI=1S/C33H40O15/c1-16-6-20-10-22(34)12-25(36)30(20)32(41)48-19(4)9-28(39)45-17(2)7-21-11-24(43-5)14-26(37)31(21)33(42)47-18(3)8-27(38)44-15-23(35)13-29(40)46-16/h10-12,14,16-19,23,34-37H,6-9,13,15H2,1-5H3/t16-,17-,18-,19-,23+/m1/s1
InChI Key HQPUTRDLMKWEQH-HEKOCPBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H40O15
Molecular Weight 676.70 g/mol
Exact Mass 676.23672056 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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(4R,8R,18R,23S,27R)-14,23,31,33-tetrahydroxy-12-methoxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
(4R,8R,18R,23S,27R)-14,23,31,33-tetrahydroxy-12-methoxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo(27.4.0.010,15)tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
RefChem:122721
CHEBI:205975

2D Structure

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2D Structure of Calcaride C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7697 76.97%
Caco-2 - 0.8080 80.80%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6596 65.96%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.8389 83.89%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9173 91.73%
P-glycoprotein inhibitior + 0.7757 77.57%
P-glycoprotein substrate - 0.7201 72.01%
CYP3A4 substrate + 0.6040 60.40%
CYP2C9 substrate + 0.6173 61.73%
CYP2D6 substrate - 0.8228 82.28%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.8479 84.79%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.7246 72.46%
CYP2C8 inhibition - 0.6086 60.86%
CYP inhibitory promiscuity - 0.9261 92.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6534 65.34%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.8585 85.85%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4171 41.71%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5941 59.41%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6354 63.54%
Acute Oral Toxicity (c) III 0.5219 52.19%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding + 0.5196 51.96%
Glucocorticoid receptor binding + 0.8274 82.74%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.6652 66.52%
Honey bee toxicity - 0.7668 76.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9681 96.81%

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 97.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.50% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.84% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.51% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.40% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.14% 97.14%
CHEMBL1929 P47989 Xanthine dehydrogenase 86.82% 96.12%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.12% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.15% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.03% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.95% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.62% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 83.62% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.23% 96.00%
CHEMBL2535 P11166 Glucose transporter 82.86% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.26% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.65% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.41% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.00% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.76% 90.00%

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 139588032
LOTUS LTS0251491
wikiData Q105032371