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(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 f822ea7c-05c1-41f1-9a45-f37ee5edc882
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O2/c1-20(2)30(8)18-19-31(9,33-30)22-12-16-28(6)21(22)10-11-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24H,10-19H2,1-9H3/t21-,22+,23+,24+,27+,28-,29-,30-,31+/m1/s1
InChI Key LHPJBVHIHBSBRD-WAQUPLRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.50
Atomic LogP (AlogP) 8.22
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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 - 0.5540 55.40%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6428 64.28%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8792 87.92%
OATP1B3 inhibitior + 0.9715 97.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9021 90.21%
P-glycoprotein inhibitior - 0.5098 50.98%
P-glycoprotein substrate - 0.8159 81.59%
CYP3A4 substrate + 0.6528 65.28%
CYP2C9 substrate - 0.7882 78.82%
CYP2D6 substrate - 0.7575 75.75%
CYP3A4 inhibition - 0.8355 83.55%
CYP2C9 inhibition - 0.8326 83.26%
CYP2C19 inhibition + 0.6200 62.00%
CYP2D6 inhibition - 0.9657 96.57%
CYP1A2 inhibition - 0.8571 85.71%
CYP2C8 inhibition - 0.7277 72.77%
CYP inhibitory promiscuity - 0.8843 88.43%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5873 58.73%
Eye corrosion - 0.9740 97.40%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.5829 58.29%
Skin corrosion - 0.9103 91.03%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4699 46.99%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7010 70.10%
skin sensitisation - 0.5823 58.23%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.5589 55.89%
Acute Oral Toxicity (c) III 0.6971 69.71%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.6617 66.17%
Glucocorticoid receptor binding + 0.8053 80.53%
Aromatase binding + 0.7229 72.29%
PPAR gamma + 0.6159 61.59%
Honey bee toxicity - 0.7452 74.52%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.66% 85.30%
CHEMBL4302 P08183 P-glycoprotein 1 89.81% 92.98%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.71% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 89.63% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.26% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.03% 82.69%
CHEMBL2581 P07339 Cathepsin D 88.38% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.03% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.01% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.56% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.37% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.26% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.27% 93.04%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.42% 95.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.11% 94.00%
CHEMBL4072 P07858 Cathepsin B 81.83% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.44% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.11% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.85% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.78% 85.11%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.64% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.04% 99.18%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.00% 97.33%

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.
Alnus serrulatoides

Cross-Links

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PubChem 163082368
LOTUS LTS0253071
wikiData Q105151881