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Cryptoporic acid D

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 5031b68d-b658-4abc-b374-bfd99a5a7337
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name 2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid
SMILES (Canonical) CC12CCCC3(C1CCC(=C)C3COC(C(C(=O)OCC4(CCCC5(C4CCC(=C)C5COC(C(C(=O)OC2)CC(=O)O)C(=O)OC)C)C)CC(=O)O)C(=O)OC)C
SMILES (Isomeric) C[C@@]12CCC[C@]3([C@H]1CCC(=C)[C@@H]3CO[C@H]([C@@H](C(=O)OC[C@@]4(CCC[C@]5([C@H]4CCC(=C)[C@@H]5CO[C@H]([C@@H](C(=O)OC2)CC(=O)O)C(=O)OC)C)C)CC(=O)O)C(=O)OC)C
InChI InChI=1S/C44H64O14/c1-25-11-13-31-41(3)15-9-17-43(31,5)29(25)21-55-35(39(51)53-7)27(19-33(45)46)37(49)58-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)22-56-36(40(52)54-8)28(20-34(47)48)38(50)57-23-41/h27-32,35-36H,1-2,9-24H2,3-8H3,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-,35+,36+,41-,42-,43+,44+/m0/s1
InChI Key OXFMLGZWGZNFCM-UOXLEDAOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C44H64O14
Molecular Weight 817.00 g/mol
Exact Mass 816.42960671 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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119979-95-2
CCRIS 6989
CHEMBL4853056
SCHEMBL21904765
2-[(1S,5R,9S,10R,13S,17R,18S,22R,26S,27R,30S,34R)-26-(carboxymethyl)-10,27-bis(methoxycarbonyl)-1,5,18,22-tetramethyl-14,31-dimethylidene-8,25-dioxo-7,11,24,28-tetraoxapentacyclo[28.4.0.05,34.013,18.017,22]tetratriacontan-9-yl]acetic acid
7,11,24,28-Tetraoxapentacyclo(28.4.0.0(5,34).0(13,18).0(17,22))tetratriacontane-9,26-diacetic acid, 8,25-bis(methoxycarbonyl)-13,17,30,34-tetramethyl-4,21-bis(methylene)-10,27-dioxo-, (1R-(1R*,5S*,8R*,9S*,13R*,17S*,18R*,22S*,25R*,26S*,30R*,34S*))-

2D Structure

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2D Structure of Cryptoporic acid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9436 94.36%
Caco-2 - 0.8479 84.79%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7628 76.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.8865 88.65%
P-glycoprotein inhibitior + 0.7730 77.30%
P-glycoprotein substrate - 0.5771 57.71%
CYP3A4 substrate + 0.6714 67.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.6949 69.49%
CYP2C9 inhibition - 0.9238 92.38%
CYP2C19 inhibition - 0.9132 91.32%
CYP2D6 inhibition - 0.9602 96.02%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition + 0.5179 51.79%
CYP inhibitory promiscuity - 0.9724 97.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5386 53.86%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.5599 55.99%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4330 43.30%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6097 60.97%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7891 78.91%
Acute Oral Toxicity (c) III 0.4993 49.93%
Estrogen receptor binding + 0.7510 75.10%
Androgen receptor binding + 0.7765 77.65%
Thyroid receptor binding - 0.5193 51.93%
Glucocorticoid receptor binding + 0.7315 73.15%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7113 71.13%
Honey bee toxicity - 0.8157 81.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9769 97.69%

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 97.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.50% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.20% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.06% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 87.59% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.70% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.87% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.86% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 85.84% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.83% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.05% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL1951 P21397 Monoamine oxidase A 81.30% 91.49%
CHEMBL5028 O14672 ADAM10 80.80% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.42% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.03% 95.50%

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 147475
LOTUS LTS0261701
wikiData Q104401769