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(3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-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 4913aa2c-8c14-47cd-9cbd-56a42ebfb7f2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3/t15-,16+,17-,18+,19+,23+,24-,26-,27-,28-/m1/s1
InChI Key IBEOCWMHXLQQTF-WQRLSCOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H43NO3
Molecular Weight 441.60 g/mol
Exact Mass 441.32429423 g/mol
Topological Polar Surface Area (TPSA) 60.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9688 96.88%
Caco-2 + 0.4920 49.20%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6490 64.90%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8533 85.33%
OATP1B3 inhibitior + 0.9562 95.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7692 76.92%
P-glycoprotein inhibitior - 0.5806 58.06%
P-glycoprotein substrate + 0.6682 66.82%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.7349 73.49%
CYP3A4 inhibition - 0.8712 87.12%
CYP2C9 inhibition - 0.8550 85.50%
CYP2C19 inhibition - 0.8987 89.87%
CYP2D6 inhibition - 0.6962 69.62%
CYP1A2 inhibition - 0.8259 82.59%
CYP2C8 inhibition - 0.8243 82.43%
CYP inhibitory promiscuity - 0.9516 95.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5362 53.62%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9544 95.44%
Skin irritation - 0.7058 70.58%
Skin corrosion - 0.9069 90.69%
Ames mutagenesis - 0.6678 66.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3923 39.23%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6200 62.00%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7767 77.67%
Acute Oral Toxicity (c) III 0.5030 50.30%
Estrogen receptor binding + 0.6871 68.71%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding + 0.5225 52.25%
Glucocorticoid receptor binding + 0.7493 74.93%
Aromatase binding + 0.5293 52.93%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8035 80.35%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7279 72.79%

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 97.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.90% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.22% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.17% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.98% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 91.91% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.52% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 89.71% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.42% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.28% 95.89%
CHEMBL1871 P10275 Androgen Receptor 87.24% 96.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.26% 92.86%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.83% 94.78%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 85.46% 98.57%
CHEMBL217 P14416 Dopamine D2 receptor 85.19% 95.62%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.82% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.78% 97.09%
CHEMBL238 Q01959 Dopamine transporter 84.39% 95.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.93% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.96% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.92% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.45% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.55% 96.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.41% 98.46%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.24% 91.07%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.07% 93.40%

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 101400592
NPASS NPC220403