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[(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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 827fd917-3f32-47c3-9895-d3e7555471f6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H68O11/c1-9-12-34(48-29(7)40)19-25(3)20-37-27(5)36(45)23-31(42)14-11-10-13-24(2)15-17-32(43)21-35(49-30(8)41)22-33(44)18-16-26(4)38(46)28(6)39(47)50-37/h13,20,26-28,31-38,42-46H,9-12,14-19,21-23H2,1-8H3/b24-13-,25-20+/t26-,27+,28+,31-,32+,33+,34-,35+,36+,37-,38+/m1/s1
InChI Key VJFQDPJVPBUKKD-GSSQTRIMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H68O11
Molecular Weight 712.90 g/mol
Exact Mass 712.47616298 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,5R,8S,10R,12S,15Z,20R,22S,23S,24R)-24-[(E,4R)-4-acetyloxy-2-methylhept-1-enyl]-4,8,12,20,22-pentahydroxy-3,5,15,23-tetramethyl-2-oxo-1-oxacyclotetracos-15-en-10-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 + 0.9121 91.21%
Caco-2 - 0.8485 84.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7231 72.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8456 84.56%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8825 88.25%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate + 0.6424 64.24%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 0.8265 82.65%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition + 0.7783 77.83%
CYP2C9 inhibition - 0.8616 86.16%
CYP2C19 inhibition + 0.6184 61.84%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.6197 61.97%
CYP inhibitory promiscuity - 0.8860 88.60%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.7299 72.99%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.6248 62.48%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6778 67.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3692 36.92%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5141 51.41%
skin sensitisation - 0.8543 85.43%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6954 69.54%
Acute Oral Toxicity (c) II 0.3862 38.62%
Estrogen receptor binding + 0.7801 78.01%
Androgen receptor binding + 0.5602 56.02%
Thyroid receptor binding - 0.6074 60.74%
Glucocorticoid receptor binding + 0.6937 69.37%
Aromatase binding + 0.6043 60.43%
PPAR gamma + 0.6603 66.03%
Honey bee toxicity - 0.7042 70.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9808 98.08%

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
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.11% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.19% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.82% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.76% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.58% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.55% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 87.06% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.04% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.04% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.65% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.69% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.82% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.41% 99.23%

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.
Salvia nutans

Cross-Links

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PubChem 102064352
LOTUS LTS0088443
wikiData Q105252650