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Caseamembrin O

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 c898334d-4863-48e6-81cd-ad5c74160f89
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1
InChI Key MXZZEEMZKQYYNV-PCCLTOHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O10
Molecular Weight 576.70 g/mol
Exact Mass 576.29344760 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
((1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 3-methylbutanoate
RefChem:918107
870538-07-1
Caseamembrins O
CHEMBL464951
InChI=1/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29?,30-,31-/m0/s

2D Structure

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2D Structure of Caseamembrin O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 - 0.8054 80.54%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7360 73.60%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior - 0.6086 60.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8605 86.05%
P-glycoprotein inhibitior + 0.7760 77.60%
P-glycoprotein substrate + 0.5814 58.14%
CYP3A4 substrate + 0.6847 68.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition + 0.5621 56.21%
CYP2C9 inhibition - 0.7286 72.86%
CYP2C19 inhibition - 0.7585 75.85%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.5088 50.88%
CYP2C8 inhibition + 0.5109 51.09%
CYP inhibitory promiscuity - 0.8165 81.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5540 55.40%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9087 90.87%
Skin irritation + 0.6269 62.69%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5822 58.22%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5429 54.29%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7294 72.94%
Acute Oral Toxicity (c) III 0.5786 57.86%
Estrogen receptor binding + 0.7128 71.28%
Androgen receptor binding + 0.6672 66.72%
Thyroid receptor binding + 0.5156 51.56%
Glucocorticoid receptor binding + 0.7389 73.89%
Aromatase binding + 0.6797 67.97%
PPAR gamma + 0.7018 70.18%
Honey bee toxicity - 0.6103 61.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.58% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.01% 96.95%
CHEMBL2581 P07339 Cathepsin D 88.75% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.05% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.89% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.78% 97.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.97% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.68% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.59% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.21% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.22% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.94% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.87% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.26% 97.09%
CHEMBL4208 P20618 Proteasome component C5 80.77% 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.
Casearia membranacea
Schkuhria schkuhrioides

Cross-Links

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PubChem 6326337
NPASS NPC128795
LOTUS LTS0004741
wikiData Q105095694