Acnistin H

Details

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Internal ID 6c0888db-507c-4997-bc52-fcafca68accd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name (1R,4R,5R,7S)-4-hydroxy-4,5-dimethyl-7-[(2R,5R,8S,9S,10R,13S,14S,17R)-2,5,17-trihydroxy-10,13-dimethyl-1-oxo-2,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxabicyclo[3.2.1]octan-3-one
SMILES (Canonical) CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)C=CC6(C3(C(=O)C(C=C6)O)C)O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2([C@H]4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)O)C=C[C@@]6([C@@]3(C(=O)[C@@H](C=C6)O)C)O
InChI InChI=1S/C28H38O7/c1-23-13-18(20(14-23)35-22(31)26(23,4)32)28(34)12-7-16-15-5-10-27(33)11-8-19(29)21(30)25(27,3)17(15)6-9-24(16,28)2/h5,8,10-11,15-20,29,32-34H,6-7,9,12-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,23+,24-,25-,26-,27+,28+/m0/s1
InChI Key HLGBVMDJNZGRMZ-UJUYHZRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Acnistin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.7482 74.82%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7078 70.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.8788 87.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7858 78.58%
BSEP inhibitior + 0.6999 69.99%
P-glycoprotein inhibitior - 0.5181 51.81%
P-glycoprotein substrate - 0.6882 68.82%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.7708 77.08%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.8726 87.26%
CYP2D6 inhibition - 0.9713 97.13%
CYP1A2 inhibition - 0.7538 75.38%
CYP2C8 inhibition - 0.5934 59.34%
CYP inhibitory promiscuity - 0.9831 98.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6225 62.25%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9590 95.90%
Skin irritation + 0.5569 55.69%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.6340 63.40%
Human Ether-a-go-go-Related Gene inhibition - 0.5585 55.85%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8841 88.41%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5995 59.95%
Acute Oral Toxicity (c) I 0.6689 66.89%
Estrogen receptor binding + 0.8669 86.69%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6054 60.54%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.6772 67.72%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7724 77.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5450 54.50%
Fish aquatic toxicity + 0.9798 97.98%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.62% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.43% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL1871 P10275 Androgen Receptor 86.87% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.19% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.09% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.33% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.09% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.84% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.54% 92.62%

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.
Celastrus orbiculatus
Helianthus annuus
Saracha nigribaccata
Solanum tuberosum
Trollius europaeus

Cross-Links

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PubChem 101666191
LOTUS LTS0114386
wikiData Q105208785