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Applanone B

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 b1b69ba2-4f5c-4560-9837-7fc314d128a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
IUPAC Name (5R,8S,10S,13R,14S,15R,17S)-17-acetyl-8,15-dihydroxy-4,4,10,13,14-pentamethyl-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H32O6/c1-12(25)13-9-18(28)23(6)22(13,5)17(27)11-15-21(4)8-7-16(26)20(2,3)14(21)10-19(29)24(15,23)30/h11,13-14,18,28,30H,7-10H2,1-6H3/t13-,14+,18-,21+,22+,23-,24-/m1/s1
InChI Key FSQOJHFOSBREDZ-JNGPXBFJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O6
Molecular Weight 416.50 g/mol
Exact Mass 416.21988874 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(5R,8S,10S,13R,14S,15R,17S)-17-acetyl-8,15-dihydroxy-4,4,10,13,14-pentamethyl-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,7,12-trione
(5R,8S,10S,13R,14S,15R,17S)-17-acetyl-8,15-dihydroxy-4,4,10,13,14-pentamethyl-2,5,6,15,16,17-hexahydro-1H-cyclopenta(a)phenanthrene-3,7,12-trione
RefChem:113523
CHEBI:227427

2D Structure

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2D Structure of Applanone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.5121 51.21%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7982 79.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8902 89.02%
OATP1B3 inhibitior + 0.8195 81.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5333 53.33%
BSEP inhibitior - 0.5708 57.08%
P-glycoprotein inhibitior - 0.7002 70.02%
P-glycoprotein substrate - 0.6546 65.46%
CYP3A4 substrate + 0.6589 65.89%
CYP2C9 substrate - 0.8165 81.65%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.8434 84.34%
CYP2C9 inhibition - 0.8329 83.29%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9532 95.32%
CYP1A2 inhibition - 0.9022 90.22%
CYP2C8 inhibition - 0.5992 59.92%
CYP inhibitory promiscuity - 0.9154 91.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6289 62.89%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.9243 92.43%
Skin irritation + 0.6574 65.74%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6640 66.40%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6282 62.82%
skin sensitisation - 0.7608 76.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5974 59.74%
Acute Oral Toxicity (c) I 0.7019 70.19%
Estrogen receptor binding + 0.7015 70.15%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.6691 66.91%
Glucocorticoid receptor binding + 0.7848 78.48%
Aromatase binding + 0.6299 62.99%
PPAR gamma + 0.5443 54.43%
Honey bee toxicity - 0.8437 84.37%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9920 99.20%

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 94.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.77% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.70% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.14% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.35% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.26% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.15% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 83.50% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 83.36% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.79% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.37% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.34% 85.14%

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 146682362
LOTUS LTS0043384
wikiData Q105000834