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(4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-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 9f99a40c-4d38-4c58-81ac-349b19299e65
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical) CC1C2CCC3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)OC)C
SMILES (Isomeric) C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@@H]3CC[C@@H]4[C@H](C)CCC(=C)[C@H](C)OC)C
InChI InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20+,22-,23+,24-,28+,29-/m1/s1
InChI Key JXSXNLFBDRMAEX-BQIAKXSRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O3
Molecular Weight 440.70 g/mol
Exact Mass 440.32904526 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.71
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5S,10S,13R,14S,17R)-17-[(2R,6S)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5991 59.91%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7516 75.16%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.8655 86.55%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8098 80.98%
P-glycoprotein inhibitior + 0.6878 68.78%
P-glycoprotein substrate - 0.7074 70.74%
CYP3A4 substrate + 0.6967 69.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8698 86.98%
CYP3A4 inhibition - 0.7310 73.10%
CYP2C9 inhibition - 0.8040 80.40%
CYP2C19 inhibition - 0.6718 67.18%
CYP2D6 inhibition - 0.9579 95.79%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition - 0.5799 57.99%
CYP inhibitory promiscuity - 0.7300 73.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9820 98.20%
Carcinogenicity (trinary) Non-required 0.5496 54.96%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9242 92.42%
Skin irritation - 0.5585 55.85%
Skin corrosion - 0.9702 97.02%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4173 41.73%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5222 52.22%
skin sensitisation - 0.7013 70.13%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5920 59.20%
Acute Oral Toxicity (c) III 0.8075 80.75%
Estrogen receptor binding + 0.7334 73.34%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.6052 60.52%
Glucocorticoid receptor binding + 0.8071 80.71%
Aromatase binding + 0.5251 52.51%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6680 66.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9966 99.66%

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 98.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL4072 P07858 Cathepsin B 97.27% 93.67%
CHEMBL2581 P07339 Cathepsin D 95.55% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.25% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 90.56% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.12% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.99% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.65% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.55% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.23% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.97% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 83.80% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.10% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.62% 91.19%
CHEMBL301 P24941 Cyclin-dependent kinase 2 80.83% 91.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.76% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.65% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.63% 91.07%
CHEMBL233 P35372 Mu opioid receptor 80.61% 97.93%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.59% 94.78%

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 163188102
LOTUS LTS0247190
wikiData Q105136777