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Sterehirsutinol

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 8dfda96c-43cf-4f02-bf5d-431cb7051f19
Taxonomy Benzenoids > Phenols > Benzenediols > Hydroquinones
IUPAC Name 3-(hydroxymethyl)-2,5-bis(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H16O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h9,18-20H,1,3,10H2,2,4H3
InChI Key BRMAAADEEFMXPX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H16O3
Molecular Weight 268.31 g/mol
Exact Mass 268.109944368 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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3-(hydroxymethyl)-2,5-bis(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
RefChem:185599
CHEBI:203590

2D Structure

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2D Structure of Sterehirsutinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9646 96.46%
Caco-2 - 0.7205 72.05%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7804 78.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8187 81.87%
OATP1B3 inhibitior + 0.9704 97.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8838 88.38%
BSEP inhibitior - 0.7870 78.70%
P-glycoprotein inhibitior - 0.8817 88.17%
P-glycoprotein substrate - 0.8778 87.78%
CYP3A4 substrate - 0.5811 58.11%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.7678 76.78%
CYP3A4 inhibition + 0.8173 81.73%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition + 0.6454 64.54%
CYP2D6 inhibition - 0.8488 84.88%
CYP1A2 inhibition + 0.7871 78.71%
CYP2C8 inhibition - 0.7366 73.66%
CYP inhibitory promiscuity + 0.7881 78.81%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8250 82.50%
Carcinogenicity (trinary) Non-required 0.7582 75.82%
Eye corrosion - 0.9271 92.71%
Eye irritation + 0.6178 61.78%
Skin irritation - 0.6848 68.48%
Skin corrosion - 0.7206 72.06%
Ames mutagenesis - 0.6744 67.44%
Human Ether-a-go-go-Related Gene inhibition - 0.6054 60.54%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6085 60.85%
skin sensitisation + 0.6682 66.82%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.5589 55.89%
Acute Oral Toxicity (c) III 0.6195 61.95%
Estrogen receptor binding + 0.6219 62.19%
Androgen receptor binding + 0.6774 67.74%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.6973 69.73%
PPAR gamma + 0.6690 66.90%
Honey bee toxicity - 0.9275 92.75%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9743 97.43%

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 97.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.90% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 82.76% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.13% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.93% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.25% 89.00%

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.
Pachysandra procumbens

Cross-Links

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PubChem 11000049
NPASS NPC156599
LOTUS LTS0139007
wikiData Q77379076