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(4S,5S,9S,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[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 11d200b6-13cb-4a89-8c33-a6cf537f6b9c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4S,5S,9S,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O4/c1-18(2)16-23(32)26(34)19(3)20-10-14-30(7)22-8-9-24-27(4,21(22)11-15-29(20,30)6)13-12-25(33)28(24,5)17-31/h8,16,19-21,24,26,31,34H,9-15,17H2,1-7H3/t19-,20+,21-,24+,26+,27-,28-,29+,30-/m1/s1
InChI Key IHPHSDWTJJCKOC-PUCSHBLLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O4
Molecular Weight 470.70 g/mol
Exact Mass 470.33960994 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,5S,9S,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[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 + 0.9889 98.89%
Caco-2 + 0.5363 53.63%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8713 87.13%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8698 86.98%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5873 58.73%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.5973 59.73%
P-glycoprotein substrate - 0.5551 55.51%
CYP3A4 substrate + 0.6435 64.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8670 86.70%
CYP2C9 inhibition - 0.8891 88.91%
CYP2C19 inhibition - 0.9418 94.18%
CYP2D6 inhibition - 0.9507 95.07%
CYP1A2 inhibition - 0.8779 87.79%
CYP2C8 inhibition + 0.4434 44.34%
CYP inhibitory promiscuity - 0.8553 85.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6383 63.83%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9443 94.43%
Skin irritation + 0.6466 64.66%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6598 65.98%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.7324 73.24%
Acute Oral Toxicity (c) III 0.8247 82.47%
Estrogen receptor binding + 0.7156 71.56%
Androgen receptor binding + 0.7956 79.56%
Thyroid receptor binding + 0.6503 65.03%
Glucocorticoid receptor binding + 0.8071 80.71%
Aromatase binding + 0.6822 68.22%
PPAR gamma + 0.6174 61.74%
Honey bee toxicity - 0.8508 85.08%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.9894 98.94%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.30% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.44% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.28% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.25% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.34% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.03% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.11% 96.77%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.46% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.40% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.88% 95.56%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.38% 80.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.23% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.02% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.86% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.20% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.93% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.76% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.76% 93.00%

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.
Didymocheton macranthum

Cross-Links

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PubChem 162928769
LOTUS LTS0160552
wikiData Q105113166