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Petrotriyndiol A

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 f43daa58-ce09-406c-9438-6a0a39959aa7
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3S,4E,14R,15Z,21Z,27Z,43Z)-hexatetraconta-4,15,21,27,43-pentaen-1,12,45-triyne-3,14-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,39-40,42-43,45-48H,7-20,23-26,29-38H2/b6-5-,22-21-,28-27-,42-39+,43-40-/t45-,46-/m1/s1
InChI Key RWNBIJPLTYHBMT-AFOSVNONSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O2
Molecular Weight 657.10 g/mol
Exact Mass 656.55323154 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 16.00
Atomic LogP (AlogP) 12.68
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 33

Synonyms

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RefChem:172165
322727-16-2
CHEMBL447320

2D Structure

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2D Structure of Petrotriyndiol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9586 95.86%
Caco-2 - 0.8273 82.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5171 51.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8488 84.88%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9246 92.46%
P-glycoprotein inhibitior + 0.6974 69.74%
P-glycoprotein substrate - 0.8953 89.53%
CYP3A4 substrate - 0.5448 54.48%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.7375 73.75%
CYP3A4 inhibition - 0.8675 86.75%
CYP2C9 inhibition - 0.7073 70.73%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.9471 94.71%
CYP1A2 inhibition - 0.6135 61.35%
CYP2C8 inhibition - 0.7358 73.58%
CYP inhibitory promiscuity - 0.5258 52.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5405 54.05%
Eye corrosion + 0.9050 90.50%
Eye irritation - 0.8800 88.00%
Skin irritation + 0.6030 60.30%
Skin corrosion - 0.5844 58.44%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8451 84.51%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5537 55.37%
skin sensitisation + 0.7441 74.41%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.8444 84.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7452 74.52%
Acute Oral Toxicity (c) III 0.6172 61.72%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding - 0.6516 65.16%
Thyroid receptor binding + 0.5334 53.34%
Glucocorticoid receptor binding + 0.5829 58.29%
Aromatase binding + 0.5927 59.27%
PPAR gamma + 0.5699 56.99%
Honey bee toxicity - 0.8790 87.90%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.3910 39.10%

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
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 93.01% 92.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.46% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.67% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 91.13% 90.17%
CHEMBL2581 P07339 Cathepsin D 86.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.19% 96.09%

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 10818083
LOTUS LTS0169166
wikiData Q105246608