PlantaeDB Logo
Login Sign-up

(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-11-[(2S,3S,4S)-3,6-dihydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-3,13,15,25,35,37-hexahydroxy-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-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

Top
Internal ID ce82c051-24b1-4ef4-bcca-ffaa8c61872a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-11-[(2S,3S,4S)-3,6-dihydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-3,13,15,25,35,37-hexahydroxy-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C78H132O21/c1-44-23-28-56(79)36-58-20-18-22-61(97-58)40-71(93-16)51(8)66(82)43-68(84)53(10)78(55(12)76(89)47(4)33-69(85)72-41-64(91-14)35-49(6)95-72)99-74(87)32-26-45(2)24-29-57(80)37-59-19-17-21-60(96-59)39-70(92-15)50(7)65(81)42-67(83)52(9)77(98-73(86)31-25-44)54(11)75(88)46(3)27-30-62-38-63(90-13)34-48(5)94-62/h17-20,23-26,31-32,46-72,75-85,88-89H,21-22,27-30,33-43H2,1-16H3/b31-25+,32-26+,44-23+,45-24+/t46-,47-,48-,49-,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+,69?,70-,71-,72+,75-,76-,77-,78-/m0/s1
InChI Key XUQRQRKUGBIVEH-SUVUGZFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C78H132O21
Molecular Weight 1405.90 g/mol
Exact Mass 1404.92611121 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 9.08
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-11-[(2S,3S,4S)-3,6-dihydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-3,13,15,25,35,37-hexahydroxy-33-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7155 71.55%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7045 70.45%
OATP2B1 inhibitior - 0.7325 73.25%
OATP1B1 inhibitior + 0.8267 82.67%
OATP1B3 inhibitior + 0.8652 86.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9732 97.32%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.7662 76.62%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.7678 76.78%
CYP2C9 inhibition - 0.9230 92.30%
CYP2C19 inhibition - 0.8390 83.90%
CYP2D6 inhibition - 0.9173 91.73%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition + 0.6582 65.82%
CYP inhibitory promiscuity - 0.9550 95.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6981 69.81%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.6238 62.38%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.5783 57.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7966 79.66%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6267 62.67%
skin sensitisation - 0.8880 88.80%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6390 63.90%
Acute Oral Toxicity (c) III 0.3362 33.62%
Estrogen receptor binding + 0.7804 78.04%
Androgen receptor binding + 0.7006 70.06%
Thyroid receptor binding + 0.6830 68.30%
Glucocorticoid receptor binding + 0.8049 80.49%
Aromatase binding + 0.5671 56.71%
PPAR gamma + 0.8212 82.12%
Honey bee toxicity - 0.7036 70.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9428 94.28%

Targets

Top

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 96.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.96% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.71% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.31% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.31% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.09% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 83.04% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.50% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 81.28% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.24% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.34% 95.89%

Plants that contains it

Top
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

Top
PubChem 15957506
LOTUS LTS0229462
wikiData Q105342521