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(3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-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 2b40b561-b333-4f20-92aa-4f838d94c9ee
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O4/c1-18(10-9-13-26(2,3)34)19-11-15-29(7)25-20(31)16-22-27(4,5)23(33)12-14-28(22,6)24(25)21(32)17-30(19,29)8/h9,13,18-19,22-23,33-34H,10-12,14-17H2,1-8H3/b13-9+/t18-,19+,22+,23+,28+,29-,30+/m1/s1
InChI Key PDXRTNBNKNCEHU-JZHNQXSHSA-N
Popularity 2 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 5.20
Atomic LogP (AlogP) 5.81
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 + 0.5343 53.43%
Blood Brain Barrier + 0.6388 63.88%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8594 85.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.8680 86.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5218 52.18%
BSEP inhibitior + 0.9667 96.67%
P-glycoprotein inhibitior + 0.6257 62.57%
P-glycoprotein substrate - 0.6579 65.79%
CYP3A4 substrate + 0.6642 66.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.7848 78.48%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.9467 94.67%
CYP2D6 inhibition - 0.9588 95.88%
CYP1A2 inhibition - 0.9608 96.08%
CYP2C8 inhibition - 0.6796 67.96%
CYP inhibitory promiscuity - 0.8193 81.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9369 93.69%
Skin irritation + 0.6653 66.53%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.6635 66.35%
Human Ether-a-go-go-Related Gene inhibition + 0.6570 65.70%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.6503 65.03%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7201 72.01%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7499 74.99%
Androgen receptor binding + 0.6846 68.46%
Thyroid receptor binding + 0.7297 72.97%
Glucocorticoid receptor binding + 0.8178 81.78%
Aromatase binding + 0.7313 73.13%
PPAR gamma + 0.6414 64.14%
Honey bee toxicity - 0.7427 74.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL2581 P07339 Cathepsin D 96.87% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.63% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL1977 P11473 Vitamin D receptor 88.50% 99.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.23% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.97% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.61% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.95% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.86% 89.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.89% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.71% 85.31%
CHEMBL1902 P62942 FK506-binding protein 1A 83.43% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 82.82% 98.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.49% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.12% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.69% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.45% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.43% 91.07%

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.
Euphorbia kansui

Cross-Links

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PubChem 21629618
NPASS NPC249954
LOTUS LTS0171097
wikiData Q105206816