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Unciaphenol

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 2f62574a-27de-499f-8ba4-d91ab03c4014
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name (1S,17S,24R,25R)-1,4,19,24,25-pentahydroxy-25-[(1R)-1-hydroxyethyl]-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7,9,11,14,18(23),19,21-nonaene-6,13-dione
SMILES (Canonical) CC(C1(C2C3=C(C=CC=C3O)C(C1(C4=CC(=C5C(=C4N2)C(=O)C6=CC=CC=C6C5=O)O)O)O)O)O
SMILES (Isomeric) C[C@H]([C@@]1([C@@H]2C3=C(C=CC=C3O)[C@H]([C@]1(C4=CC(=C5C(=C4N2)C(=O)C6=CC=CC=C6C5=O)O)O)O)O)O
InChI InChI=1S/C26H21NO8/c1-10(28)25(34)23-17-13(7-4-8-15(17)29)24(33)26(25,35)14-9-16(30)18-19(20(14)27-23)22(32)12-6-3-2-5-11(12)21(18)31/h2-10,23-24,27-30,33-35H,1H3/t10-,23+,24-,25+,26+/m1/s1
InChI Key BTSDWIIZINOGPD-YWCGOEJESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H21NO8
Molecular Weight 475.40 g/mol
Exact Mass 475.12671663 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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RefChem:933801
CHEBI:216336
pentahydroxy-[(1R)-1-hydroxyethyl][?]dione
(1S,17S,24R,25R)-1,4,19,24,25-pentahydroxy-25-[(1R)-1-hydroxyethyl]-16-azahexacyclo[15.7.1.02,15.05,14.07,12.018,23]pentacosa-2,4,7,9,11,14,18(23),19,21-nonaene-6,13-dione

2D Structure

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2D Structure of Unciaphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9014 90.14%
Caco-2 - 0.8356 83.56%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5220 52.20%
OATP2B1 inhibitior + 0.5796 57.96%
OATP1B1 inhibitior + 0.8651 86.51%
OATP1B3 inhibitior + 0.9693 96.93%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7024 70.24%
P-glycoprotein inhibitior - 0.6720 67.20%
P-glycoprotein substrate + 0.5109 51.09%
CYP3A4 substrate + 0.6491 64.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7932 79.32%
CYP3A4 inhibition - 0.8644 86.44%
CYP2C9 inhibition - 0.7861 78.61%
CYP2C19 inhibition - 0.7402 74.02%
CYP2D6 inhibition - 0.8872 88.72%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.5750 57.50%
CYP inhibitory promiscuity - 0.7766 77.66%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6648 66.48%
Eye corrosion - 0.9958 99.58%
Eye irritation - 0.8747 87.47%
Skin irritation - 0.8066 80.66%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4148 41.48%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8529 85.29%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5517 55.17%
Acute Oral Toxicity (c) III 0.6536 65.36%
Estrogen receptor binding + 0.6707 67.07%
Androgen receptor binding + 0.8183 81.83%
Thyroid receptor binding - 0.5186 51.86%
Glucocorticoid receptor binding + 0.6662 66.62%
Aromatase binding + 0.5409 54.09%
PPAR gamma + 0.7715 77.15%
Honey bee toxicity - 0.8072 80.72%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.6854 68.54%

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
CHEMBL2581 P07339 Cathepsin D 99.31% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.59% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 96.01% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.75% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.38% 99.15%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.35% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.06% 96.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.30% 85.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.79% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.84% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 88.70% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.59% 90.71%
CHEMBL2535 P11166 Glucose transporter 87.31% 98.75%
CHEMBL240 Q12809 HERG 87.26% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 85.75% 94.73%
CHEMBL4422 O14842 Free fatty acid receptor 1 85.74% 93.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.96% 96.67%

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 129903727
LOTUS LTS0080580
wikiData Q77499272