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6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadec-14-ene-10,16-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 d7dabac5-2ac6-4abe-a1fa-46add26522bf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadec-14-ene-10,16-dione
SMILES (Canonical) CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(=CC(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)C)C)O)N(C)C
SMILES (Isomeric) CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(=CC(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)C)C)O)N(C)C
InChI InChI=1S/C35H59NO11/c1-17-12-18(2)32(39)35(16-42-35)15-19(3)30(47-34-29(38)25(36(9)10)13-20(4)43-34)21(5)31(22(6)33(40)45-23(17)7)46-27-14-26(41-11)28(37)24(8)44-27/h12,17,19-31,34,37-38H,13-16H2,1-11H3
InChI Key GUJPSWULRMOFSD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H59NO11
Molecular Weight 669.80 g/mol
Exact Mass 669.40881170 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadec-14-ene-10,16-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9001 90.01%
Caco-2 - 0.8172 81.72%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5050 50.50%
OATP2B1 inhibitior - 0.8770 87.70%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.8112 81.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7277 72.77%
P-glycoprotein inhibitior + 0.7131 71.31%
P-glycoprotein substrate + 0.7966 79.66%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.9224 92.24%
CYP1A2 inhibition - 0.8782 87.82%
CYP2C8 inhibition - 0.8578 85.78%
CYP inhibitory promiscuity - 0.9370 93.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4423 44.23%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5383 53.83%
Human Ether-a-go-go-Related Gene inhibition - 0.7136 71.36%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.8433 84.33%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7407 74.07%
Acute Oral Toxicity (c) IV 0.4399 43.99%
Estrogen receptor binding + 0.5900 59.00%
Androgen receptor binding - 0.5880 58.80%
Thyroid receptor binding - 0.6910 69.10%
Glucocorticoid receptor binding + 0.6933 69.33%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.6505 65.05%
Honey bee toxicity - 0.5371 53.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8968 89.68%

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 95.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.98% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.23% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.24% 94.00%
CHEMBL2581 P07339 Cathepsin D 88.52% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.30% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.57% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.14% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 84.89% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.31% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.32% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.21% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.11% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.07% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.92% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.88% 86.33%

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 73101456
LOTUS LTS0005661
wikiData Q104167496