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(1R,3R,5E,9S,10S,11S,17R,21R,25E,29S,30R,31R,33S,34S,35R,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-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 ed9c493c-2f8e-4023-a5b5-ac1309f5fad8
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3R,5E,9S,10S,11S,17R,21R,25E,29S,30R,31R,33S,34S,35R,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C74H128O20/c1-41(25-29-59-35-61(85-13)31-45(5)89-59)69(81)51(11)71-49(9)65(79)39-63(77)47(7)67(87-15)37-57-21-18-20-56(92-57)34-54(76)28-24-44(4)74(84)94-72(52(12)70(82)42(2)26-30-60-36-62(86-14)32-46(6)90-60)50(10)66(80)40-64(78)48(8)68(88-16)38-58-22-17-19-55(91-58)33-53(75)27-23-43(3)73(83)93-71/h17-20,23-24,41-42,45-72,75-82H,21-22,25-40H2,1-16H3/b43-23+,44-24+/t41-,42-,45+,46+,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-/m0/s1
InChI Key CNXAVQHYRALFDY-HYIWFKALSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C74H128O20
Molecular Weight 1337.80 g/mol
Exact Mass 1336.89989647 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 9.90
Atomic LogP (AlogP) 9.00
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,5E,9S,10S,11S,17R,21R,25E,29S,30R,31R,33S,34S,35R,37S)-3,11,13,23,31,33-hexahydroxy-9,29-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6R)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,35-dimethoxy-6,10,14,26,30,34-hexamethyl-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-5,19,25,39-tetraene-7,27-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7975 79.75%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7329 73.29%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.6686 66.86%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8758 87.58%
CYP3A4 inhibition - 0.6493 64.93%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.5419 54.19%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6383 63.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7527 75.27%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6517 65.17%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6673 66.73%
Acute Oral Toxicity (c) I 0.3158 31.58%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7122 71.22%
Thyroid receptor binding + 0.6516 65.16%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.5459 54.59%
PPAR gamma + 0.8226 82.26%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9575 95.75%

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 95.45% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.02% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.79% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.74% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.09% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.23% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.93% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.75% 97.21%
CHEMBL4208 P20618 Proteasome component C5 84.10% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.26% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.23% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.16% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.42% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101588103
LOTUS LTS0205558
wikiData Q104398640