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Cephalostatin 17

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 976019d3-cbc1-42ed-8ed6-c10fa60c1794
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name
SMILES (Canonical) CC1C2CC=C3C2(COC14C(CC(O4)(C)C)O)C(=O)CC5(C3CCC6C5(CC7=NC8=C(CC9(C(C8)CCC1C9CC(C2(C1=CC1C2(C(C2(O1)C(CC(O2)(C)CO)O)C)O)C)O)C)N=C7C6)C)O
SMILES (Isomeric) C[C@@H]1[C@H]2CC=C3[C@]2(CO[C@@]14[C@@H](CC(O4)(C)C)O)C(=O)C[C@]5([C@@H]3CC[C@@H]6[C@@]5(CC7=NC8=C(C[C@]9([C@H](C8)CC[C@@H]1[C@@H]9C[C@H]([C@]2(C1=C[C@H]1[C@@]2([C@@H]([C@@]2(O1)[C@@H](C[C@@](O2)(C)CO)O)C)O)C)O)C)N=C7C6)C)O
InChI InChI=1S/C54H74N2O11/c1-26-31-13-14-32-33-12-10-29-16-37-39(20-48(29,7)51(33,62)23-41(59)50(31,32)25-64-53(26)42(60)21-45(3,4)66-53)56-36-15-28-9-11-30-34(47(28,6)19-38(36)55-37)17-40(58)49(8)35(30)18-44-52(49,63)27(2)54(65-44)43(61)22-46(5,24-57)67-54/h14,18,26-31,33-34,40,42-44,57-58,60-63H,9-13,15-17,19-25H2,1-8H3/t26-,27+,28+,29+,30-,31-,33-,34+,40-,42-,43-,44+,46+,47+,48+,49-,50-,51-,52-,53+,54+/m1/s1
InChI Key BVGDPXVMSLWVOD-ZSWUGTRRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H74N2O11
Molecular Weight 927.20 g/mol
Exact Mass 926.52926118 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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CHEMBL438157

2D Structure

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2D Structure of Cephalostatin 17

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9769 97.69%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4841 48.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9139 91.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7516 75.16%
P-glycoprotein substrate + 0.7340 73.40%
CYP3A4 substrate + 0.7455 74.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.8693 86.93%
CYP2C19 inhibition - 0.8655 86.55%
CYP2D6 inhibition - 0.9041 90.41%
CYP1A2 inhibition - 0.6522 65.22%
CYP2C8 inhibition + 0.7840 78.40%
CYP inhibitory promiscuity - 0.7841 78.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5086 50.86%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.6937 69.37%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6917 69.17%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8450 84.50%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8696 86.96%
Acute Oral Toxicity (c) III 0.6822 68.22%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.7773 77.73%
Thyroid receptor binding + 0.5970 59.70%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding + 0.6440 64.40%
PPAR gamma + 0.7973 79.73%
Honey bee toxicity - 0.6909 69.09%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9138 91.38%

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 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.59% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.22% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.78% 95.56%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.40% 98.46%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.71% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.35% 96.61%
CHEMBL2581 P07339 Cathepsin D 87.09% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.91% 96.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.82% 96.39%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.33% 86.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.98% 89.34%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.78% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.07% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.90% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.67% 94.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.37% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.01% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.87% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.44% 95.93%

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 44448249
LOTUS LTS0176719
wikiData Q104946538