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[15-Acetyloxy-10-hydroxy-5-methoxycarbonyl-5,9-dimethyl-2-(3-methylbutanoyloxy)-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2,3-dimethyloxirane-2-carboxylate

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 95a80c17-57e8-4086-9c65-1a99f3bb942b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [15-acetyloxy-10-hydroxy-5-methoxycarbonyl-5,9-dimethyl-2-(3-methylbutanoyloxy)-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2,3-dimethyloxirane-2-carboxylate
SMILES (Canonical) CC1C(O1)(C)C(=O)OC2CCC(C3C2(C4(CCC5CC4(C(C3)OC(=O)CC(C)C)C(C5=C)OC(=O)C)O)C)(C)C(=O)OC
SMILES (Isomeric) CC1C(O1)(C)C(=O)OC2CCC(C3C2(C4(CCC5CC4(C(C3)OC(=O)CC(C)C)C(C5=C)OC(=O)C)O)C)(C)C(=O)OC
InChI InChI=1S/C33H48O10/c1-17(2)14-25(35)41-24-15-22-29(6,27(36)39-9)12-11-23(42-28(37)31(8)19(4)43-31)30(22,7)33(38)13-10-21-16-32(24,33)26(18(21)3)40-20(5)34/h17,19,21-24,26,38H,3,10-16H2,1-2,4-9H3
InChI Key XVKXKTXOSOGIRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O10
Molecular Weight 604.70 g/mol
Exact Mass 604.32474772 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.05
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [15-Acetyloxy-10-hydroxy-5-methoxycarbonyl-5,9-dimethyl-2-(3-methylbutanoyloxy)-14-methylidene-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2,3-dimethyloxirane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9799 97.99%
Caco-2 - 0.7762 77.62%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6780 67.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.8509 85.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.6705 67.05%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition + 0.6018 60.18%
CYP2C9 inhibition + 0.5186 51.86%
CYP2C19 inhibition - 0.6044 60.44%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.6911 69.11%
CYP2C8 inhibition + 0.4462 44.62%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6857 68.57%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8838 88.38%
Skin irritation - 0.5408 54.08%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3729 37.29%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5626 56.26%
skin sensitisation - 0.8051 80.51%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6557 65.57%
Acute Oral Toxicity (c) I 0.3240 32.40%
Estrogen receptor binding + 0.7203 72.03%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.5338 53.38%
Glucocorticoid receptor binding + 0.7345 73.45%
Aromatase binding + 0.7246 72.46%
PPAR gamma + 0.7046 70.46%
Honey bee toxicity - 0.6821 68.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.13% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.18% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 93.50% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.24% 89.50%
CHEMBL3837 P07711 Cathepsin L 92.10% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.08% 97.14%
CHEMBL2581 P07339 Cathepsin D 90.82% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.13% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.22% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.72% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.15% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 86.87% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.46% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.98% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.92% 91.07%
CHEMBL299 P17252 Protein kinase C alpha 84.68% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.63% 96.38%
CHEMBL5028 O14672 ADAM10 84.34% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 83.97% 94.75%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.40% 97.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.99% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.24% 98.05%

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.
Platycarphella carlinoides

Cross-Links

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PubChem 14396766
LOTUS LTS0264384
wikiData Q105342949