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Phellochin

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 af4658b2-c6f9-46ba-9664-a8f2c13ae0be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (5R,9R,10R,13S,14S,17S)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
SMILES (Isomeric) C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20-,21-,23+,24-,26-,29+,30-,31+/m0/s1
InChI Key OCURJKDUYAFAQG-PVZPVLANSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.33
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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115334-04-8
AKOS032961695
FS-10174

2D Structure

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2D Structure of Phellochin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 - 0.5452 54.52%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8139 81.39%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.8907 89.07%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8302 83.02%
P-glycoprotein inhibitior - 0.5199 51.99%
P-glycoprotein substrate - 0.5569 55.69%
CYP3A4 substrate + 0.6726 67.26%
CYP2C9 substrate - 0.8273 82.73%
CYP2D6 substrate - 0.7930 79.30%
CYP3A4 inhibition - 0.8398 83.98%
CYP2C9 inhibition - 0.7135 71.35%
CYP2C19 inhibition - 0.7906 79.06%
CYP2D6 inhibition - 0.9539 95.39%
CYP1A2 inhibition - 0.8463 84.63%
CYP2C8 inhibition + 0.5247 52.47%
CYP inhibitory promiscuity - 0.9233 92.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6487 64.87%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9479 94.79%
Skin irritation - 0.5179 51.79%
Skin corrosion - 0.9516 95.16%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6544 65.44%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7021 70.21%
skin sensitisation - 0.7779 77.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8077 80.77%
Acute Oral Toxicity (c) I 0.3621 36.21%
Estrogen receptor binding + 0.7409 74.09%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.6534 65.34%
Glucocorticoid receptor binding + 0.7891 78.91%
Aromatase binding + 0.6578 65.78%
PPAR gamma + 0.5359 53.59%
Honey bee toxicity - 0.7454 74.54%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9848 98.48%

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 98.67% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.84% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.96% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.15% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.21% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.19% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.75% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.17% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.67% 100.00%

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.
Chisocheton cumingianus subsp. balansae
Phellodendron chinense

Cross-Links

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PubChem 14021541
LOTUS LTS0194453
wikiData Q105189596