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Peridininol

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 68abd932-cfb5-4c27-b783-eb9a9abfc415
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name
SMILES (Canonical) CC(=CC=CC=CC=C(C)C=C1C=C(C(=O)O1)C=CC23C(CC(CC2(O3)C)O)(C)C)C=C=C4C(CC(CC4(C)O)O)(C)C
SMILES (Isomeric) C/C(=C\C=C\C=C\C=C(/C)\C=C/1\C=C(C(=O)O1)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C=C=C4[C@](C[C@H](CC4(C)C)O)(C)O
InChI InChI=1S/C37H48O6/c1-25(15-16-31-33(3,4)21-28(38)23-35(31,7)41)13-11-9-10-12-14-26(2)19-30-20-27(32(40)42-30)17-18-37-34(5,6)22-29(39)24-36(37,8)43-37/h9-15,17-20,28-29,38-39,41H,21-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,30-19-/t16?,28-,29-,35+,36+,37-/m0/s1
InChI Key GWNBJBMUGIZCIP-VWLXYMLYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H48O6
Molecular Weight 588.80 g/mol
Exact Mass 588.34508925 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.64
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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RefChem:171757
(3S,5R,6S,3'S,5'R,6'R)-5,6-Epoxy-3,3',5'-trihydroxy-6',7'-didehydro-5,6,5',6'-tetrahydro-12',13',20'-trinor-beta,beta-caroten-19,11-olide
54369-14-1
SCHEMBL31571686
DTXSID701356322

2D Structure

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2D Structure of Peridininol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9412 94.12%
Caco-2 - 0.8281 82.81%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5588 55.88%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8328 83.28%
OATP1B3 inhibitior + 0.9590 95.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8244 82.44%
P-glycoprotein substrate + 0.5527 55.27%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.7150 71.50%
CYP2C9 inhibition - 0.7982 79.82%
CYP2C19 inhibition - 0.7861 78.61%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.8509 85.09%
CYP2C8 inhibition + 0.6307 63.07%
CYP inhibitory promiscuity - 0.7781 77.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4161 41.61%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9139 91.39%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8272 82.72%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6087 60.87%
skin sensitisation - 0.6912 69.12%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5403 54.03%
Acute Oral Toxicity (c) I 0.4117 41.17%
Estrogen receptor binding + 0.8196 81.96%
Androgen receptor binding + 0.7072 70.72%
Thyroid receptor binding + 0.7080 70.80%
Glucocorticoid receptor binding + 0.7596 75.96%
Aromatase binding + 0.6474 64.74%
PPAR gamma + 0.7397 73.97%
Honey bee toxicity - 0.7323 73.23%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9635 96.35%

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 97.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.85% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.25% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.96% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.58% 96.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.17% 95.89%

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 101764618
LOTUS LTS0174831
wikiData Q105022556