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Secobotrytriendiol

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 d21d6a72-00fb-42b8-8648-057792464c65
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (E)-2-[(5S)-2-ethenyl-5-(hydroxymethyl)-3,3,5-trimethylcyclopenten-1-yl]but-2-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24O2/c1-6-11(8-16)13-12(7-2)14(3,4)9-15(13,5)10-17/h6-7,16-17H,2,8-10H2,1,3-5H3/b11-6-/t15-/m1/s1
InChI Key BHNACKMCMDASDB-UJNBGNEJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(E)-2-[(5S)-2-ethenyl-5-(hydroxymethyl)-3,3,5-trimethylcyclopenten-1-yl]but-2-en-1-ol
(E)-2-((5S)-2-ethenyl-5-(hydroxymethyl)-3,3,5-trimethylcyclopenten-1-yl)but-2-en-1-ol
RefChem:182164
258857-18-0
CHEMBL480866
CHEBI:210972

2D Structure

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2D Structure of Secobotrytriendiol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9842 98.42%
Caco-2 + 0.8104 81.04%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6903 69.03%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.8716 87.16%
OATP1B3 inhibitior + 0.8642 86.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8035 80.35%
P-glycoprotein inhibitior - 0.9395 93.95%
P-glycoprotein substrate - 0.8789 87.89%
CYP3A4 substrate - 0.5452 54.52%
CYP2C9 substrate - 0.8233 82.33%
CYP2D6 substrate - 0.7884 78.84%
CYP3A4 inhibition - 0.8046 80.46%
CYP2C9 inhibition - 0.8491 84.91%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8705 87.05%
CYP2C8 inhibition - 0.8701 87.01%
CYP inhibitory promiscuity - 0.7659 76.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6628 66.28%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.8642 86.42%
Eye irritation + 0.8587 85.87%
Skin irritation - 0.6608 66.08%
Skin corrosion - 0.9186 91.86%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6604 66.04%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5005 50.05%
skin sensitisation + 0.5486 54.86%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5865 58.65%
Acute Oral Toxicity (c) III 0.7647 76.47%
Estrogen receptor binding - 0.7200 72.00%
Androgen receptor binding - 0.6033 60.33%
Thyroid receptor binding - 0.5959 59.59%
Glucocorticoid receptor binding - 0.7000 70.00%
Aromatase binding - 0.7369 73.69%
PPAR gamma - 0.7850 78.50%
Honey bee toxicity - 0.8655 86.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9769 97.69%

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
CHEMBL4040 P28482 MAP kinase ERK2 96.96% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.95% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.48% 97.25%
CHEMBL2581 P07339 Cathepsin D 83.14% 98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10847436
LOTUS LTS0163288
wikiData Q77520506