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Cryptoporic acid S

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 f0fd6b8d-3c16-4f08-bf63-ee181cbf8a6b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (2S)-2-[(1R)-1-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-butoxy-2-oxoethyl]butanedioic acid
SMILES (Canonical) CCCCOC(=O)C(C(CC(=O)O)C(=O)O)OCC1C(=C)CCC2C1(CCCC2(C)CO)C
SMILES (Isomeric) CCCCOC(=O)[C@@H]([C@H](CC(=O)O)C(=O)O)OC[C@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)CO)C
InChI InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30)/t17-,18-,19?,21+,24-,25+/m0/s1
InChI Key VNLMUYUQEVFVJO-DSWISHMVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H40O8
Molecular Weight 468.60 g/mol
Exact Mass 468.27231823 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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(2S)-2-((1R)-1-(((1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-2-butoxy-2-oxoethyl)butanedioic acid
(2S)-2-[(1R)-1-[[(1S,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-butoxy-2-oxoethyl]butanedioic acid
RefChem:128652
SCHEMBL29453472
CHEBI:218420

2D Structure

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2D Structure of Cryptoporic acid S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9738 97.38%
Caco-2 - 0.6189 61.89%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8276 82.76%
OATP1B3 inhibitior + 0.8998 89.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6619 66.19%
BSEP inhibitior + 0.6960 69.60%
P-glycoprotein inhibitior - 0.5184 51.84%
P-glycoprotein substrate - 0.6557 65.57%
CYP3A4 substrate + 0.6847 68.47%
CYP2C9 substrate + 0.5754 57.54%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition + 0.6851 68.51%
CYP2C9 inhibition - 0.8044 80.44%
CYP2C19 inhibition - 0.8195 81.95%
CYP2D6 inhibition - 0.9139 91.39%
CYP1A2 inhibition - 0.8664 86.64%
CYP2C8 inhibition + 0.6303 63.03%
CYP inhibitory promiscuity - 0.7974 79.74%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6618 66.18%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8509 85.09%
Skin irritation - 0.6041 60.41%
Skin corrosion - 0.9661 96.61%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3887 38.87%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6393 63.93%
skin sensitisation - 0.8727 87.27%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8094 80.94%
Acute Oral Toxicity (c) III 0.5945 59.45%
Estrogen receptor binding + 0.7572 75.72%
Androgen receptor binding + 0.7878 78.78%
Thyroid receptor binding + 0.5389 53.89%
Glucocorticoid receptor binding + 0.7839 78.39%
Aromatase binding + 0.6640 66.40%
PPAR gamma + 0.5475 54.75%
Honey bee toxicity - 0.8884 88.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6452 64.52%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.09% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 96.98% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.79% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.66% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.23% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.85% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.98% 99.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.04% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.85% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.84% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.46% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 87.38% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.35% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.17% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.96% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.74% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.18% 97.29%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.80% 95.00%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.09% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 80.14% 98.03%

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 139591335
LOTUS LTS0196032
wikiData Q105289706