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Zoanthusterone

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 c5e38063-c26c-40bf-b727-9f9a73022ea2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (1S,2R,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C)O)O)O
SMILES (Isomeric) CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)C)O)O)O
InChI InChI=1S/C27H44O7/c1-14(2)6-7-21(30)26(5,33)20-9-11-27(34)16-12-18(28)17-13-19(29)22(31)23(32)25(17,4)15(16)8-10-24(20,27)3/h12,14-15,17,19-23,29-34H,6-11,13H2,1-5H3/t15-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
InChI Key IWDRHBXSOJSTLO-QEKQCLLNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H44O7
Molecular Weight 480.60 g/mol
Exact Mass 480.30870374 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.71
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Zoanthusterone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 - 0.5218 52.18%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.7181 71.81%
OATP1B1 inhibitior + 0.9184 91.84%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.5960 59.60%
P-glycoprotein inhibitior - 0.6837 68.37%
P-glycoprotein substrate + 0.5956 59.56%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.7450 74.50%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9431 94.31%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3699 36.99%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5190 51.90%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9090 90.90%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.7668 76.68%
Androgen receptor binding + 0.7206 72.06%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.7589 75.89%
Aromatase binding + 0.6331 63.31%
PPAR gamma - 0.5309 53.09%
Honey bee toxicity - 0.8430 84.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9906 99.06%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.45% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.27% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.61% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.49% 96.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.28% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.19% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.63% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.32% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.24% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 85.47% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.39% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.05% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.68% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.66% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.61% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.62% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.35% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.64% 85.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.54% 89.34%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.07% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.91% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 80.90% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.48% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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 11070877
LOTUS LTS0269438
wikiData Q105121521