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2,2'-dimethyl-11,11'-O-dimethylelaiophylin

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 e972d982-1048-425d-a010-bc2362d6eab8
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES (Canonical) CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=C(C(=O)OC(C(C=CC=C(C(=O)O3)C)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)OC)O)C)C)O)OC)C
SMILES (Isomeric) CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(OC)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C=C/[C@@H]2C)/C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)OC)C)C)C)/C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C
InChI InChI=1S/C58H96O18/c1-17-41-37(11)75-57(67-15,27-45(41)71-47-25-43(59)51(63)39(13)69-47)35(9)49(61)33(7)53-29(3)21-19-23-32(6)56(66)74-54(30(4)22-20-24-31(5)55(65)73-53)34(8)50(62)36(10)58(68-16)28-46(42(18-2)38(12)76-58)72-48-26-44(60)52(64)40(14)70-48/h19-24,29-30,33-54,59-64H,17-18,25-28H2,1-16H3/b21-19+,22-20+,31-24+,32-23+/t29-,30-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53-,54-,57+,58+/m0/s1
InChI Key GKDHISIDBBZSEK-DLMPKTPHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C58H96O18
Molecular Weight 1081.40 g/mol
Exact Mass 1080.65966621 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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2,2'-dimethyl-11,11'-O-dimethylelaiophylin

2D Structure

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2D Structure of 2,2'-dimethyl-11,11'-O-dimethylelaiophylin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7579 75.79%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7655 76.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8664 86.64%
OATP1B3 inhibitior + 0.8826 88.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9596 95.96%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.6990 69.90%
CYP3A4 substrate + 0.6843 68.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.7592 75.92%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.8056 80.56%
CYP2D6 inhibition - 0.9219 92.19%
CYP1A2 inhibition - 0.9405 94.05%
CYP2C8 inhibition - 0.5964 59.64%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6552 65.52%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.6767 67.67%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8154 81.54%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.6444 64.44%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7519 75.19%
Acute Oral Toxicity (c) III 0.4914 49.14%
Estrogen receptor binding + 0.8168 81.68%
Androgen receptor binding + 0.7109 71.09%
Thyroid receptor binding + 0.6622 66.22%
Glucocorticoid receptor binding + 0.7908 79.08%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.8147 81.47%
Honey bee toxicity - 0.5510 55.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9583 95.83%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.42% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.69% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.10% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.65% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.74% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.33% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 86.33% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.26% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.76% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.39% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.27% 96.77%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.07% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.66% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.90% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.60% 97.36%

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 127042665
LOTUS LTS0160233
wikiData Q77278510