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17-Hydroxycyclooctatin

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 0cd33e39-33a2-441b-999b-9c9778d28db8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (1R,3R,4R,6R,7S,8S,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILES (Canonical) CC(CO)C1CCC2(C1=CCC(C3C(CC(C3C2)CO)O)(C)O)C
SMILES (Isomeric) C[C@H](CO)[C@H]1CC[C@]2(C1=CC[C@]([C@@H]3[C@@H](C[C@H]([C@H]3C2)CO)O)(C)O)C
InChI InChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3/t12-,13+,14-,15-,17-,18+,19-,20+/m1/s1
InChI Key ZRHLUTXOIYNCOW-PNJPHUGJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O4
Molecular Weight 338.50 g/mol
Exact Mass 338.24570956 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.11
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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RefChem:908243
CHEBI:200626
(1R,3R,4R,6R,7S,8S,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

2D Structure

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2D Structure of 17-Hydroxycyclooctatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9709 97.09%
Caco-2 + 0.5458 54.58%
Blood Brain Barrier + 0.7035 70.35%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.5633 56.33%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.9073 90.73%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5681 56.81%
BSEP inhibitior - 0.6112 61.12%
P-glycoprotein inhibitior - 0.8753 87.53%
P-glycoprotein substrate + 0.5446 54.46%
CYP3A4 substrate + 0.6394 63.94%
CYP2C9 substrate - 0.7574 75.74%
CYP2D6 substrate - 0.7625 76.25%
CYP3A4 inhibition - 0.8969 89.69%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8560 85.60%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.8343 83.43%
CYP2C8 inhibition - 0.8115 81.15%
CYP inhibitory promiscuity - 0.9205 92.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6627 66.27%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9727 97.27%
Skin irritation - 0.6235 62.35%
Skin corrosion - 0.9613 96.13%
Ames mutagenesis - 0.7048 70.48%
Human Ether-a-go-go-Related Gene inhibition - 0.5919 59.19%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6696 66.96%
skin sensitisation - 0.8417 84.17%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7220 72.20%
Acute Oral Toxicity (c) III 0.6970 69.70%
Estrogen receptor binding + 0.7194 71.94%
Androgen receptor binding + 0.6376 63.76%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.7426 74.26%
Aromatase binding + 0.5396 53.96%
PPAR gamma - 0.6573 65.73%
Honey bee toxicity - 0.8302 83.02%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7993 79.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.83% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.60% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.22% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.18% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 91.73% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.13% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.59% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.48% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.33% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.62% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.47% 96.61%

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 139584084
LOTUS LTS0007694
wikiData Q77279484