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(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,4R)-4-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

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 a0b44e64-4e2f-443c-b11b-e00c3e2f00bd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,4R)-4-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CCC(CC(C)(C)O)C(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric) CC[C@H](CC(C)(C)O)[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI InChI=1S/C29H48O7/c1-7-16(14-25(2,3)34)24(33)28(6,35)23-9-11-29(36)18-12-20(30)19-13-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h12,16-17,19,21-24,31-36H,7-11,13-15H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1
InChI Key FJBBFIDNOKNATE-RUVATRSJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H48O7
Molecular Weight 508.70 g/mol
Exact Mass 508.34000387 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,4R)-4-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 - 0.5912 59.12%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7902 79.02%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9692 96.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6856 68.56%
P-glycoprotein inhibitior - 0.5679 56.79%
P-glycoprotein substrate + 0.5919 59.19%
CYP3A4 substrate + 0.6866 68.66%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.6950 69.50%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.8134 81.34%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.9280 92.80%
CYP2C8 inhibition - 0.6244 62.44%
CYP inhibitory promiscuity - 0.7985 79.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9364 93.64%
Skin irritation + 0.6446 64.46%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5463 54.63%
skin sensitisation - 0.7130 71.30%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9156 91.56%
Acute Oral Toxicity (c) III 0.4464 44.64%
Estrogen receptor binding + 0.7392 73.92%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding + 0.5859 58.59%
Glucocorticoid receptor binding + 0.7598 75.98%
Aromatase binding + 0.6750 67.50%
PPAR gamma - 0.5316 53.16%
Honey bee toxicity - 0.7688 76.88%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.66% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.74% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.89% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.17% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.66% 83.82%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.22% 94.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.02% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.66% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.38% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.20% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.60% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.12% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.85% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.62% 97.14%
CHEMBL220 P22303 Acetylcholinesterase 82.97% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 81.79% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.16% 89.00%

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 162986871
LOTUS LTS0240552
wikiData Q104995963