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[7,10-Dihydroxy-3,7-dimethyl-2-[6-methyl-7-[3-(3-oxopentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

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 95a831a7-9c27-4a9b-9903-a5d72173f937
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [7,10-dihydroxy-3,7-dimethyl-2-[6-methyl-7-[3-(3-oxopentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILES (Canonical) CCC(=O)C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C
SMILES (Isomeric) CCC(=O)C(C)C1C(O1)CC(C)C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)C)C
InChI InChI=1S/C30H46O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23,25-26,28-29,32,35H,8,14-17H2,1-7H3
InChI Key VRTKSDIDOZIAJU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O8
Molecular Weight 534.70 g/mol
Exact Mass 534.31926842 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.23
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [7,10-Dihydroxy-3,7-dimethyl-2-[6-methyl-7-[3-(3-oxopentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9759 97.59%
Caco-2 - 0.7789 77.89%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6106 61.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7868 78.68%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8807 88.07%
P-glycoprotein inhibitior + 0.7748 77.48%
P-glycoprotein substrate + 0.6355 63.55%
CYP3A4 substrate + 0.7037 70.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition + 0.5421 54.21%
CYP2C9 inhibition - 0.7715 77.15%
CYP2C19 inhibition - 0.7391 73.91%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.7928 79.28%
CYP2C8 inhibition + 0.6033 60.33%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9392 93.92%
Skin irritation - 0.5430 54.30%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7712 77.12%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7819 78.19%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6281 62.81%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6052 60.52%
Acute Oral Toxicity (c) III 0.5327 53.27%
Estrogen receptor binding + 0.8070 80.70%
Androgen receptor binding + 0.5595 55.95%
Thyroid receptor binding + 0.5238 52.38%
Glucocorticoid receptor binding + 0.7437 74.37%
Aromatase binding + 0.5715 57.15%
PPAR gamma + 0.5602 56.02%
Honey bee toxicity - 0.7238 72.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9442 94.42%

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 98.85% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.21% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.90% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.11% 89.34%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.49% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.38% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 86.84% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.39% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.27% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.14% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.53% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.02% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.17% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.98% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.51% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.31% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.68% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 80.03% 98.59%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73868693
LOTUS LTS0177224
wikiData Q104199732