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CID 192541

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 2c66be48-f132-4711-90d9-81d077e4dcb9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
IUPAC Name [(1S,2S,5S,6R,7R,9S,10S,18R)-9-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1CCC2(C(C1(C)COC(=O)C)CC(C3(C2C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C
SMILES (Isomeric) CC(=O)OC[C@H]1CC[C@]2([C@H]([C@@]1(C)COC(=O)C)C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C
InChI InChI=1S/C32H39NO10/c1-17(34)39-15-21-9-10-30(4)24(31(21,5)16-40-18(2)35)13-25(41-19(3)36)32(6)28(30)27(37)26-23(43-32)12-22(42-29(26)38)20-8-7-11-33-14-20/h7-8,11-12,14,21,24-25,27-28,37H,9-10,13,15-16H2,1-6H3/t21-,24-,25+,27+,28-,30+,31+,32-/m1/s1
InChI Key NYQIGAQKWWREPH-MQMUQTNESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO10
Molecular Weight 597.70 g/mol
Exact Mass 597.25739644 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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SCHEMBL29711501
DTXSID60934276
[6-(Acetyloxy)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,4-diyl]bis(methylene) diacetate

2D Structure

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2D Structure of CID 192541

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8637 86.37%
Caco-2 - 0.8081 80.81%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8380 83.80%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.8753 87.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.8200 82.00%
P-glycoprotein substrate + 0.5513 55.13%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 0.7943 79.43%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.5521 55.21%
CYP2C9 inhibition - 0.8177 81.77%
CYP2C19 inhibition - 0.7349 73.49%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.6616 66.16%
CYP2C8 inhibition + 0.8428 84.28%
CYP inhibitory promiscuity - 0.6159 61.59%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6084 60.84%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.8633 86.33%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7859 78.59%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5794 57.94%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8651 86.51%
Acute Oral Toxicity (c) III 0.4654 46.54%
Estrogen receptor binding + 0.8435 84.35%
Androgen receptor binding + 0.7085 70.85%
Thyroid receptor binding + 0.5754 57.54%
Glucocorticoid receptor binding + 0.7898 78.98%
Aromatase binding + 0.7661 76.61%
PPAR gamma + 0.7607 76.07%
Honey bee toxicity - 0.7025 70.25%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9671 96.71%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.07% 83.82%
CHEMBL4465 O75908 Acyl coenzyme A:cholesterol acyltransferase 2 98.63% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.14% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.01% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.97% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.97% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.91% 94.00%
CHEMBL5028 O14672 ADAM10 88.73% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 88.62% 95.93%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.30% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.24% 97.53%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.50% 97.28%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.16% 85.30%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.52% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.74% 94.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.49% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.38% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.43% 98.75%

Plants that contains it

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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

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PubChem 192541
LOTUS LTS0266713
wikiData Q82910137