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Cephalostatin 15

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 958c5070-307d-4395-bd98-4f8e2e297a0f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name
SMILES (Canonical) CC1C2CC3C4(C2(COC15C(C(C(O5)(C)C)C)O)C(=O)C=C6C4(CCC7C6(CC8=NC9=C(CC1(C(C9)CCC2C1CC(C1(C2=CC2C1(C(C1(O2)C(CC(O1)(C)CO)O)C)O)C)O)C)N=C8C7)C)O)O3
SMILES (Isomeric) C[C@@H]1[C@H]2C[C@H]3[C@@]4([C@]2(CO[C@@]15[C@@H]([C@@H](C(O5)(C)C)C)O)C(=O)C=C6[C@]4(CC[C@@H]7[C@@]6(CC8=NC9=C(C[C@]1([C@H](C9)CC[C@@H]2[C@@H]1C[C@H]([C@]1(C2=C[C@H]2[C@@]1([C@@H]([C@@]1(O2)[C@@H](C[C@@](O1)(C)CO)O)C)O)C)O)C)N=C8C7)C)O)O3
InChI InChI=1S/C55H74N2O12/c1-25-31-17-43-55(67-43)50(31,24-65-53(25)44(62)26(2)45(4,5)68-53)40(60)19-38-48(8)21-37-35(15-29(48)12-13-51(38,55)63)56-36-20-47(7)28(14-34(36)57-37)10-11-30-32(47)16-39(59)49(9)33(30)18-42-52(49,64)27(3)54(66-42)41(61)22-46(6,23-58)69-54/h18-19,25-32,39,41-44,58-59,61-64H,10-17,20-24H2,1-9H3/t25-,26+,27+,28+,29+,30-,31-,32+,39-,41-,42+,43+,44-,46+,47+,48+,49-,50+,51+,52-,53+,54+,55+/m1/s1
InChI Key QJKIJCMBSFDTKP-DTDLNFBHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H74N2O12
Molecular Weight 955.20 g/mol
Exact Mass 954.52417580 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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RefChem:124419
159602-65-0
CHEMBL429496

2D Structure

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2D Structure of Cephalostatin 15

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9746 97.46%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4583 45.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.7954 79.54%
CYP3A4 substrate + 0.7550 75.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition - 0.7983 79.83%
CYP2C9 inhibition - 0.8240 82.40%
CYP2C19 inhibition - 0.8219 82.19%
CYP2D6 inhibition - 0.8895 88.95%
CYP1A2 inhibition - 0.6353 63.53%
CYP2C8 inhibition + 0.8167 81.67%
CYP inhibitory promiscuity - 0.7900 79.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5073 50.73%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7090 70.90%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6551 65.51%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7124 71.24%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.6378 63.78%
Glucocorticoid receptor binding + 0.7713 77.13%
Aromatase binding + 0.6735 67.35%
PPAR gamma + 0.8121 81.21%
Honey bee toxicity - 0.6600 66.00%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9156 91.56%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.54% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.50% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.31% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.36% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.67% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.31% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.44% 89.34%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.94% 94.80%
CHEMBL220 P22303 Acetylcholinesterase 89.69% 94.45%
CHEMBL204 P00734 Thrombin 88.85% 96.01%
CHEMBL1871 P10275 Androgen Receptor 88.40% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 87.80% 95.38%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.15% 98.46%
CHEMBL2581 P07339 Cathepsin D 85.27% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.27% 96.39%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.64% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.93% 95.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.70% 97.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.49% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 83.44% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.42% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.38% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.90% 92.94%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.50% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.12% 94.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.04% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.42% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.30% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.19% 97.33%

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 44448263
LOTUS LTS0120516
wikiData Q105222722