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Cephalostatin 10

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 d02a0cfb-9a8c-48bf-b246-0c8a938f6c8e
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=C(C6)N=C8C(C9(C(CCC1C9CC(C2(C1=CC1C2(C(C2(O1)C(CC(O2)(C)CO)O)C)O)C)O)CC8=N7)C)OC)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=C(C6)N=C8[C@@H]([C@]9([C@@H](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)CC8=N7)C)OC)C)O
InChI InChI=1S/C55H76N2O12/c1-26-31-14-15-32-33-13-11-28-16-36-38(20-48(28,6)52(33,63)23-40(60)51(31,32)25-66-54(26)41(61)21-46(3,4)68-54)56-37-17-29-10-12-30-34(49(29,7)45(65-9)44(37)57-36)18-39(59)50(8)35(30)19-43-53(50,64)27(2)55(67-43)42(62)22-47(5,24-58)69-55/h15,19,26-31,33-34,39,41-43,45,58-59,61-64H,10-14,16-18,20-25H2,1-9H3/t26-,27-,28-,29-,30+,31+,33-,34-,39+,41+,42+,43-,45-,47-,48-,49-,50+,51+,52+,53+,54+,55-/m0/s1
InChI Key MSXVESDTBCFMQK-OMBRQITQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C55H76N2O12
Molecular Weight 957.20 g/mol
Exact Mass 956.53982586 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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CHEMBL421638

2D Structure

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2D Structure of Cephalostatin 10

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9472 94.72%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5507 55.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8182 81.82%
OATP1B3 inhibitior + 0.9230 92.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.7856 78.56%
CYP3A4 substrate + 0.7569 75.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8875 88.75%
CYP2C9 inhibition - 0.8352 83.52%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.8958 89.58%
CYP1A2 inhibition - 0.7139 71.39%
CYP2C8 inhibition + 0.8193 81.93%
CYP inhibitory promiscuity - 0.6423 64.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5151 51.51%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7334 73.34%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6831 68.31%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8462 84.62%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8857 88.57%
Acute Oral Toxicity (c) III 0.6240 62.40%
Estrogen receptor binding + 0.7557 75.57%
Androgen receptor binding + 0.7780 77.80%
Thyroid receptor binding + 0.6275 62.75%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.6405 64.05%
PPAR gamma + 0.8053 80.53%
Honey bee toxicity - 0.6349 63.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8285 82.85%

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 98.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.23% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.52% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.69% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.48% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.53% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.17% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.15% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.72% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.57% 98.46%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.56% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.50% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.09% 94.45%
CHEMBL240 Q12809 HERG 86.61% 89.76%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.26% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.16% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.98% 97.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.77% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.74% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.51% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.00% 97.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.73% 96.39%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.80% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.16% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.67% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 80.91% 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 10373697
LOTUS LTS0016773
wikiData Q105171522