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(1R,3S,5Z,7Z,11S,12S,13S,15R,16R,17S,19S,23R,25S,27Z,29Z,33S,34S,35S,37R,38R,39S,41S)-3,13,15,35,37-pentahydroxy-11,33-bis[(2S,3R,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,25,39-trimethoxy-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

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Internal ID 4475403b-98b7-481d-a119-c349d67f4ef4
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,3S,5Z,7Z,11S,12S,13S,15R,16R,17S,19S,23R,25S,27Z,29Z,33S,34S,35S,37R,38R,39S,41S)-3,13,15,35,37-pentahydroxy-11,33-bis[(2S,3R,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,25,39-trimethoxy-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) CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4CC=CC(O4)CC(CC=C(C=CC(=O)O2)C)O)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)OC)OC)C)O)O)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@H]([C@H](C)[C@@H]2[C@H]([C@H](C[C@H]([C@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(\C=C/C(=O)O[C@@H]([C@H]([C@H](C[C@H]([C@H]([C@H](C[C@@H]4CC=C[C@H](O4)C[C@H](C/C=C(\C=C/C(=O)O2)/C)O)OC)C)O)O)C)[C@@H](C)[C@@H]([C@@H](C)CC[C@H]5C[C@@H](C[C@@H](O5)C)OC)O)/C)OC)OC)C)O)O)C)O)OC
InChI InChI=1S/C79H134O20/c1-46-24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)52(7)68(81)44-70(83)55(10)79(57(12)77(88)49(4)29-33-65-41-67(91-15)37-51(6)95-65)99-75(86)35-27-47(2)25-31-59(89-13)39-61-21-19-23-63(97-61)43-73(93-17)53(8)69(82)45-71(84)54(9)78(98-74(85)34-26-46)56(11)76(87)48(3)28-32-64-40-66(90-14)36-50(5)94-64/h18-21,24-27,34-35,48-73,76-84,87-88H,22-23,28-33,36-45H2,1-17H3/b34-26-,35-27-,46-24-,47-25-/t48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70-,71-,72-,73-,76+,77+,78-,79-/m0/s1
InChI Key YDPONFZITBXGNZ-PMVPOTDNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C79H134O20
Molecular Weight 1403.90 g/mol
Exact Mass 1402.94684666 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 11.10
Atomic LogP (AlogP) 10.76
H-Bond Acceptor 20
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,5Z,7Z,11S,12S,13S,15R,16R,17S,19S,23R,25S,27Z,29Z,33S,34S,35S,37R,38R,39S,41S)-3,13,15,35,37-pentahydroxy-11,33-bis[(2S,3R,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,25,39-trimethoxy-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

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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 - 0.8599 85.99%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7320 73.20%
OATP1B1 inhibitior + 0.8347 83.47%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7207 72.07%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
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 + 0.5995 59.95%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6183 61.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7884 78.84%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6863 68.63%
Acute Oral Toxicity (c) I 0.3158 31.58%
Estrogen receptor binding + 0.7772 77.72%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding + 0.6756 67.56%
Glucocorticoid receptor binding + 0.8111 81.11%
Aromatase binding + 0.5615 56.15%
PPAR gamma + 0.8207 82.07%
Honey bee toxicity - 0.7270 72.70%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
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 95.15% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.15% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.91% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.30% 97.09%
CHEMBL4208 P20618 Proteasome component C5 85.23% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.24% 90.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.16% 94.80%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.13% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.00% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 80.56% 97.79%

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 101706346
LOTUS LTS0080332
wikiData Q105346883