Calonysterone

Details

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Internal ID b9fb20e3-a4c8-4d61-8bd8-f7f36c0d50ab
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,3R,10R,13R,17S)-2,3,6-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)C(=O)C(=C4C3(CC(C(C4)O)O)C)O
SMILES (Isomeric) C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
InChI InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
InChI Key XAKKXZNYERXAIY-HTYOSDJUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O7
Molecular Weight 476.60 g/mol
Exact Mass 476.27740361 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.61
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 Calonysterone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6187 61.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8693 86.93%
P-glycoprotein inhibitior - 0.5524 55.24%
P-glycoprotein substrate + 0.5583 55.83%
CYP3A4 substrate + 0.6777 67.77%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8831 88.31%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.5752 57.52%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9138 91.38%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6749 67.49%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7552 75.52%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.6455 64.55%
Thyroid receptor binding + 0.6091 60.91%
Glucocorticoid receptor binding + 0.7902 79.02%
Aromatase binding + 0.7545 75.45%
PPAR gamma + 0.6499 64.99%
Honey bee toxicity - 0.7164 71.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.64% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.52% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.62% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.60% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.49% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.03% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.93% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.38% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.56% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.92% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.23% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.16% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.49% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.37% 92.88%

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.
Asparagus dumosus
Vitex canescens
Vitex glabrata
Vitex scabra

Cross-Links

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PubChem 101281312
LOTUS LTS0048741
wikiData Q105323966