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Phellinuin I

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 b937f22f-8aab-4dad-8fe9-ddea15004cc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2E)-2,6,10-trimethyldodeca-2,11-diene-1,6,7,10-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H28O4/c1-5-14(3,18)10-8-13(17)15(4,19)9-6-7-12(2)11-16/h5,7,13,16-19H,1,6,8-11H2,2-4H3/b12-7+
InChI Key OXUCICPIXVUUAY-KPKJPENVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H28O4
Molecular Weight 272.38 g/mol
Exact Mass 272.19875937 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.53
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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(2E)-2,6,10-trimethyldodeca-2,11-diene-1,6,7,10-tetrol
RefChem:172548
CHEBI:200548

2D Structure

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2D Structure of Phellinuin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9131 91.31%
Caco-2 + 0.4887 48.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5832 58.32%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9303 93.03%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6541 65.41%
BSEP inhibitior + 0.5680 56.80%
P-glycoprotein inhibitior - 0.9463 94.63%
P-glycoprotein substrate - 0.8171 81.71%
CYP3A4 substrate + 0.5128 51.28%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.7783 77.83%
CYP3A4 inhibition - 0.6293 62.93%
CYP2C9 inhibition - 0.8227 82.27%
CYP2C19 inhibition - 0.8478 84.78%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.8097 80.97%
CYP2C8 inhibition - 0.8854 88.54%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.7618 76.18%
Eye corrosion - 0.9645 96.45%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.6584 65.84%
Skin corrosion - 0.9810 98.10%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6206 62.06%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.5448 54.48%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.4658 46.58%
Acute Oral Toxicity (c) III 0.6421 64.21%
Estrogen receptor binding - 0.5628 56.28%
Androgen receptor binding - 0.7335 73.35%
Thyroid receptor binding + 0.5707 57.07%
Glucocorticoid receptor binding + 0.7410 74.10%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.6432 64.32%
Honey bee toxicity - 0.8370 83.70%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8850 88.50%

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 92.29% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 88.85% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.77% 97.29%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.34% 90.93%
CHEMBL1907 P15144 Aminopeptidase N 84.48% 93.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.98% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.36% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.32% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.07% 89.34%

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.
There are no matching plants.

Cross-Links

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PubChem 139584067
LOTUS LTS0247180
wikiData Q77279119