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(2S,3R,5R,9R,10R,14S,17S)-2,3-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[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 944669b1-d1dc-4ace-bdc8-48d990df6897
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (2S,3R,5R,9R,10R,14S,17S)-2,3-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC1(OC(C(O1)(C)C2CCC3(C2=CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)CCC(C)(C)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C1=CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C
InChI InChI=1S/C30H46O6/c1-26(2,34)12-11-25-30(7,36-27(3,4)35-25)19-10-13-28(5)17(19)8-9-18-20(28)14-22(31)21-15-23(32)24(33)16-29(18,21)6/h8,14,18-19,21,23-25,32-34H,9-13,15-16H2,1-7H3/t18-,19-,21-,23+,24-,25+,28-,29+,30+/m0/s1
InChI Key RTPYWSOTVUDJLP-VDDLBORISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 6
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 (2S,3R,5R,9R,10R,14S,17S)-2,3-dihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[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 + 0.9919 99.19%
Caco-2 - 0.5517 55.17%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8214 82.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior + 0.8969 89.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8695 86.95%
P-glycoprotein inhibitior + 0.5815 58.15%
P-glycoprotein substrate + 0.5724 57.24%
CYP3A4 substrate + 0.6824 68.24%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8332 83.32%
CYP2C19 inhibition - 0.8787 87.87%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.4761 47.61%
CYP inhibitory promiscuity - 0.8998 89.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4654 46.54%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9375 93.75%
Skin irritation + 0.5316 53.16%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6097 60.97%
skin sensitisation - 0.8113 81.13%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6309 63.09%
Acute Oral Toxicity (c) III 0.3627 36.27%
Estrogen receptor binding + 0.7652 76.52%
Androgen receptor binding + 0.7256 72.56%
Thyroid receptor binding + 0.5992 59.92%
Glucocorticoid receptor binding + 0.8402 84.02%
Aromatase binding + 0.7798 77.98%
PPAR gamma + 0.5624 56.24%
Honey bee toxicity - 0.7816 78.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9932 99.32%

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 98.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.33% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.19% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.24% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.28% 100.00%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.33% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.24% 89.34%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.99% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.69% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.35% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.71% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.14% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.13% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.63% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.47% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.98% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.64% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.32% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.52% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.19% 93.04%

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.
Asparagus filicinus

Cross-Links

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PubChem 46873731
LOTUS LTS0134685
wikiData Q105245331