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[7,10-Dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-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 1538f100-de84-48a3-a8bc-0fb613c54a67
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILES (Canonical) CCC(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)O)O
SMILES (Isomeric) CCC(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)O)O
InChI InChI=1S/C30H48O9/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-12,14,19-20,22-25,27-28,32-33,35-36H,8,13,15-17H2,1-7H3
InChI Key SDUSVHUQNWGNCQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O9
Molecular Weight 552.70 g/mol
Exact Mass 552.32983310 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 9
H-Bond Donor 4
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-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-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 - 0.8245 82.45%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6106 61.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7883 78.83%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7144 71.44%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate + 0.6473 64.73%
CYP3A4 substrate + 0.7036 70.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8932 89.32%
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 + 0.5929 59.29%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9359 93.59%
Skin irritation - 0.5430 54.30%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7270 72.70%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5176 51.76%
skin sensitisation - 0.7819 78.19%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6281 62.81%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7344 73.44%
Acute Oral Toxicity (c) III 0.5327 53.27%
Estrogen receptor binding + 0.7731 77.31%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5630 56.30%
Glucocorticoid receptor binding + 0.7112 71.12%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.5797 57.97%
Honey bee toxicity - 0.7162 71.62%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.79% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.45% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 93.12% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.95% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.06% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.83% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 90.83% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.35% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.22% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.73% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.48% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.92% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.80% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.54% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.30% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.11% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.05% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.29% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.96% 91.07%
CHEMBL1977 P11473 Vitamin D receptor 81.86% 99.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.74% 89.50%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.97% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.72% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 91189019
LOTUS LTS0176791
wikiData Q104197200