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[12-Acetyloxy-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate

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 1d78647f-9d68-4260-9f8b-44973bdb855c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [12-acetyloxy-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(C1CCC2(C1(C(C(C3C2CCC4C3(CCC(C4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C)C)O)O
SMILES (Isomeric) CC(C1CCC2(C1(C(C(C3C2CCC4C3(CCC(C4)O)C)OC(=O)C5=CN=CC=C5)OC(=O)C)C)O)O
InChI InChI=1S/C29H41NO7/c1-16(31)21-10-12-29(35)22-8-7-19-14-20(33)9-11-27(19,3)23(22)24(25(28(21,29)4)36-17(2)32)37-26(34)18-6-5-13-30-15-18/h5-6,13,15-16,19-25,31,33,35H,7-12,14H2,1-4H3
InChI Key CQNYSPSUCSXRLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H41NO7
Molecular Weight 515.60 g/mol
Exact Mass 515.28830265 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-Acetyloxy-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9517 95.17%
Caco-2 - 0.7349 73.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7378 73.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8619 86.19%
OATP1B3 inhibitior + 0.8893 88.93%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9490 94.90%
P-glycoprotein inhibitior + 0.6216 62.16%
P-glycoprotein substrate + 0.6593 65.93%
CYP3A4 substrate + 0.7046 70.46%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.6529 65.29%
CYP2C9 inhibition - 0.9156 91.56%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition + 0.5668 56.68%
CYP2C8 inhibition + 0.7262 72.62%
CYP inhibitory promiscuity - 0.9288 92.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6320 63.20%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9477 94.77%
Skin irritation - 0.6195 61.95%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.7107 71.07%
Human Ether-a-go-go-Related Gene inhibition + 0.8257 82.57%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5266 52.66%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8464 84.64%
Acute Oral Toxicity (c) III 0.3995 39.95%
Estrogen receptor binding + 0.7678 76.78%
Androgen receptor binding + 0.6881 68.81%
Thyroid receptor binding - 0.4879 48.79%
Glucocorticoid receptor binding + 0.5800 58.00%
Aromatase binding + 0.6589 65.89%
PPAR gamma + 0.6140 61.40%
Honey bee toxicity - 0.7190 71.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9001 90.01%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.36% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 96.50% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.05% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.58% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.97% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.80% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.94% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.39% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.27% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.97% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.75% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.72% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.52% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.33% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.06% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.53% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.50% 94.08%
CHEMBL5028 O14672 ADAM10 83.51% 97.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.88% 93.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.42% 91.07%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.72% 91.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.58% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.45% 96.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.12% 100.00%

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.
Marsdenia cundurango

Cross-Links

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PubChem 162902079
LOTUS LTS0254122
wikiData Q104968163