PlantaeDB Logo
Login Sign-up

Cytosporic Acid

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

Top
Internal ID 4990da44-3863-4d2b-b998-ebf80c5a0604
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
SMILES (Canonical) CCCCC(C)C1=C(C(=O)C2CC(CC(C2C1(C)C(=O)CCO)C(=O)O)C)O
SMILES (Isomeric) CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O
InChI InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1
InChI Key DHAUNSINPICAFU-DSGRLQPCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C22H34O6
Molecular Weight 394.50 g/mol
Exact Mass 394.23553880 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

Top
CHEBI:65719
(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
(1S,3S,4aR,8S,8aS) 1,2,3,4,4a,5,8,8a-octahydro-6-hydroxy-8-(3-hydroxy-1-oxopropyl)-3,8-dimethyl-7-[(1R)-1-methylpentyl]-5-oxo-1-naphthalenecarboxylic acid
CHEMBL468656
SCHEMBL1231334
BDBM50478533
Q27134205
(1S,3S,4aR,8S,8aS)-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-7-[(1R)-1-methylpentyl]-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
1-Naphthalenecarboxylic acid, 1,2,3,4,4a,5,8,8a-octahydro-6-hydroxy-8-(3-hydroxy-1-oxopropyl)-3,8-dimethyl-7-[(1R)-1-methylpentyl]-5-oxo-, (1S,3S,4aR,8S,8aS)-

2D Structure

Top
2D Structure of Cytosporic Acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 + 0.6670 66.70%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7910 79.10%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8431 84.31%
OATP1B3 inhibitior + 0.8474 84.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6114 61.14%
BSEP inhibitior - 0.4793 47.93%
P-glycoprotein inhibitior - 0.7537 75.37%
P-glycoprotein substrate - 0.5063 50.63%
CYP3A4 substrate + 0.6065 60.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9030 90.30%
CYP3A4 inhibition - 0.5460 54.60%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.9184 91.84%
CYP2D6 inhibition - 0.9225 92.25%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition - 0.6359 63.59%
CYP inhibitory promiscuity - 0.9179 91.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6633 66.33%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.8985 89.85%
Skin irritation + 0.6277 62.77%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5840 58.40%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5513 55.13%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6428 64.28%
Acute Oral Toxicity (c) III 0.6720 67.20%
Estrogen receptor binding + 0.5648 56.48%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding - 0.5183 51.83%
Glucocorticoid receptor binding + 0.7009 70.09%
Aromatase binding - 0.6143 61.43%
PPAR gamma + 0.5916 59.16%
Honey bee toxicity - 0.9073 90.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5552 55.52%
Fish aquatic toxicity + 0.9791 97.91%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.93% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.64% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.96% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.00% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 89.45% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 88.59% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.03% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 87.57% 93.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.51% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.09% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.23% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.04% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.77% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.91% 96.90%
CHEMBL268 P43235 Cathepsin K 84.66% 96.85%
CHEMBL2996 Q05655 Protein kinase C delta 84.60% 97.79%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.10% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 83.02% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.59% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.01% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.74% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.68% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.66% 97.29%

Plants that contains it

Top
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

Top
PubChem 5276374
LOTUS LTS0130637
wikiData Q27134205