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(1S,2E,6E,10S,12R,13S,14S,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

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 e98fca46-53c8-4cd0-925a-5e28c28e4d9f
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,2E,6E,10S,12R,13S,14S,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILES (Canonical) CC1CC2C(O2)C=CCCC=C(C(=O)OC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)(C)O)O)O)O)C)C)C
SMILES (Isomeric) C[C@H]1C[C@H]2[C@@H](O2)/C=C/CC/C=C(/C(=O)O[C@H](C[C@H]([C@@H]([C@@H](C(=O)C[C@H](C[C@@](/C(=C/C(=C)C1)/C)(C)O)O)O)O)C)C)\C
InChI InChI=1S/C32H50O8/c1-19-13-20(2)15-28-27(40-28)12-10-8-9-11-21(3)31(37)39-24(6)16-22(4)29(35)30(36)26(34)17-25(33)18-32(7,38)23(5)14-19/h10-12,14,20,22,24-25,27-30,33,35-36,38H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20-,22-,24+,25-,27+,28+,29+,30-,32-/m1/s1
InChI Key PYXZGBVSQBXPDQ-HOEOOMGKSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O8
Molecular Weight 562.70 g/mol
Exact Mass 562.35056855 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2E,6E,10S,12R,13S,14S,17S,19R,20E,24R,26S)-13,14,17,19-tetrahydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7213 72.13%
Caco-2 - 0.8230 82.30%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4518 45.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.8558 85.58%
P-glycoprotein inhibitior + 0.6529 65.29%
P-glycoprotein substrate + 0.5748 57.48%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition - 0.6222 62.22%
CYP2C9 inhibition - 0.8163 81.63%
CYP2C19 inhibition - 0.8015 80.15%
CYP2D6 inhibition - 0.9297 92.97%
CYP1A2 inhibition - 0.7879 78.79%
CYP2C8 inhibition + 0.5711 57.11%
CYP inhibitory promiscuity - 0.9855 98.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5559 55.59%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.8691 86.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3721 37.21%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.6449 64.49%
skin sensitisation - 0.7635 76.35%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7539 75.39%
Acute Oral Toxicity (c) III 0.5380 53.80%
Estrogen receptor binding + 0.7570 75.70%
Androgen receptor binding + 0.6184 61.84%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.5905 59.05%
PPAR gamma + 0.5971 59.71%
Honey bee toxicity - 0.6955 69.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8863 88.63%

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 95.61% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.34% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 87.78% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 87.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.38% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.09% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.95% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.86% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.54% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.30% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.03% 91.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.95% 97.21%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.92% 96.25%
CHEMBL3401 O75469 Pregnane X receptor 83.88% 94.73%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.61% 96.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.13% 86.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.82% 91.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.41% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.56% 93.03%

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.
Blainvillea acmella
Seriphidium fragrans

Cross-Links

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PubChem 44575929
LOTUS LTS0052613
wikiData Q105375538