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Pseudolarolide 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 2262a8e0-5230-435c-b776-4dcd2eb0462f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl 3-[(1S,2S,4'R,5R,6R,8S,11R,12R,13R,15S,17R)-5-(2-hydroxypropan-2-yl)-1,4',11,13-tetramethyl-5'-oxospiro[16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecane-15,2'-oxolane]-6-yl]propanoate
SMILES (Canonical) CC1CC2(CC(C(=O)O2)C)OC3C1C4(CCC56CC5(C(CCC6C4(C3)C)C(C)(C)O)CCC(=O)OC)C
SMILES (Isomeric) C[C@@H]1C[C@]2(C[C@H](C(=O)O2)C)O[C@H]3[C@H]1[C@]4(CC[C@@]56C[C@@]5([C@@H](CC[C@H]6[C@@]4(C3)C)C(C)(C)O)CCC(=O)OC)C
InChI InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,24+,27-,28+,29-,30+,31+/m1/s1
InChI Key YBQWVVDWBNHYPN-SBKBIPNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL505034

2D Structure

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2D Structure of Pseudolarolide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9433 94.33%
Caco-2 - 0.6937 69.37%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8095 80.95%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8450 84.50%
OATP1B3 inhibitior - 0.2396 23.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8640 86.40%
P-glycoprotein inhibitior + 0.6381 63.81%
P-glycoprotein substrate + 0.5607 56.07%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8560 85.60%
CYP3A4 inhibition - 0.7751 77.51%
CYP2C9 inhibition - 0.6846 68.46%
CYP2C19 inhibition - 0.8291 82.91%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8579 85.79%
CYP2C8 inhibition + 0.6896 68.96%
CYP inhibitory promiscuity - 0.9374 93.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6682 66.82%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9199 91.99%
Skin irritation - 0.6893 68.93%
Skin corrosion - 0.8964 89.64%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6901 69.01%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5757 57.57%
skin sensitisation - 0.8823 88.23%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6285 62.85%
Acute Oral Toxicity (c) I 0.4071 40.71%
Estrogen receptor binding + 0.7106 71.06%
Androgen receptor binding + 0.7487 74.87%
Thyroid receptor binding - 0.4875 48.75%
Glucocorticoid receptor binding + 0.7606 76.06%
Aromatase binding + 0.7986 79.86%
PPAR gamma + 0.6509 65.09%
Honey bee toxicity - 0.7440 74.40%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9652 96.52%

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 98.81% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.82% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.87% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.25% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.94% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.95% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.52% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.30% 95.71%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.91% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.59% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.17% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.68% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.43% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.60% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.51% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.30% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.13% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.94% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.63% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.57% 94.33%
CHEMBL3820 P35557 Hexokinase type IV 81.42% 91.96%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.07% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.44% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.38% 92.88%

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.
Gastrodia elata
Larix kaempferi

Cross-Links

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PubChem 21592338
NPASS NPC41484
LOTUS LTS0099222
wikiData Q105346005