[4,15-Dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate

Details

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Internal ID 8ddb971c-1afd-4ce7-93d2-9a89f30a66b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
IUPAC Name [4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
SMILES (Canonical) CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC
SMILES (Isomeric) CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(C4CC(O3)OC5C(C(C(C(O5)CO)O)O)O)C)OC)OC(=O)C)C)C)OC
InChI InChI=1S/C30H46O12/c1-12-8-17(37-6)27(36)30(5)15(12)9-19-29(4)16(13(2)24(38-7)25(26(29)30)39-14(3)32)10-20(41-19)42-28-23(35)22(34)21(33)18(11-31)40-28/h8,12-13,15-16,18-26,28,31,33-35H,9-11H2,1-7H3
InChI Key HEYCCSZPZMLAOR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O12
Molecular Weight 598.70 g/mol
Exact Mass 598.29892690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.53
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,15-Dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-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 + 0.6101 61.01%
Caco-2 - 0.8263 82.63%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7122 71.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8049 80.49%
OATP1B3 inhibitior + 0.9022 90.22%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7452 74.52%
P-glycoprotein inhibitior + 0.6755 67.55%
P-glycoprotein substrate + 0.5183 51.83%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8908 89.08%
CYP3A4 inhibition - 0.9689 96.89%
CYP2C9 inhibition - 0.9548 95.48%
CYP2C19 inhibition - 0.9440 94.40%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.9151 91.51%
CYP2C8 inhibition + 0.5165 51.65%
CYP inhibitory promiscuity - 0.9434 94.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7276 72.76%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.7477 74.77%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6916 69.16%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6428 64.28%
Acute Oral Toxicity (c) III 0.4625 46.25%
Estrogen receptor binding + 0.7667 76.67%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding - 0.5364 53.64%
Glucocorticoid receptor binding + 0.5813 58.13%
Aromatase binding + 0.6293 62.93%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.6974 69.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7815 78.15%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.80% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.97% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.63% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.40% 81.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.58% 92.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.15% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.57% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.34% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.70% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.19% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.96% 90.00%
CHEMBL2581 P07339 Cathepsin D 80.36% 98.95%

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.
Picrasma quassioides

Cross-Links

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PubChem 75049136
LOTUS LTS0089316
wikiData Q104938559