PlantaeDB Logo
Login Sign-up

6-Deoxocathasterone

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

Top
Internal ID 7a14cf4e-d932-4561-b05b-eb55fa6fe679
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
InChI Key ZHZKWZJLUNXOSN-YUZBOUAZSA-N
Popularity 14 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H50O2
Molecular Weight 418.70 g/mol
Exact Mass 418.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.30
Atomic LogP (AlogP) 6.69
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
6-deoxycathasterone
campestan-3beta,22S-diol
198416-73-8
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
deoxocathasterone
SCHEMBL1517945
DTXSID1040952
CHEBI:20714
LMST01030124
(22S)-5alpha-campestane-3beta,22-diol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 6-Deoxocathasterone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.5422 54.22%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5742 57.42%
OATP2B1 inhibitior - 0.5851 58.51%
OATP1B1 inhibitior + 0.7004 70.04%
OATP1B3 inhibitior + 0.9586 95.86%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5643 56.43%
P-glycoprotein inhibitior - 0.6042 60.42%
P-glycoprotein substrate + 0.5368 53.68%
CYP3A4 substrate + 0.6955 69.55%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate + 0.3527 35.27%
CYP3A4 inhibition - 0.9023 90.23%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.8723 87.23%
CYP2D6 inhibition - 0.9698 96.98%
CYP1A2 inhibition - 0.6311 63.11%
CYP2C8 inhibition - 0.7392 73.92%
CYP inhibitory promiscuity - 0.7961 79.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6791 67.91%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8860 88.60%
Skin irritation + 0.5206 52.06%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5094 50.94%
skin sensitisation + 0.5327 53.27%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8696 86.96%
Acute Oral Toxicity (c) III 0.8090 80.90%
Estrogen receptor binding + 0.7310 73.10%
Androgen receptor binding + 0.7933 79.33%
Thyroid receptor binding + 0.6501 65.01%
Glucocorticoid receptor binding + 0.7202 72.02%
Aromatase binding + 0.5606 56.06%
PPAR gamma - 0.5212 52.12%
Honey bee toxicity - 0.7601 76.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9530 95.30%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 93.41% 98.35%
CHEMBL226 P30542 Adenosine A1 receptor 92.52% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.24% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 91.13% 98.10%
CHEMBL238 Q01959 Dopamine transporter 90.40% 95.88%
CHEMBL268 P43235 Cathepsin K 89.94% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.60% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 89.20% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.83% 100.00%
CHEMBL240 Q12809 HERG 88.77% 89.76%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.31% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 87.16% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.75% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.65% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 85.54% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.65% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.93% 96.43%
CHEMBL4581 P52732 Kinesin-like protein 1 83.84% 93.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.51% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.90% 90.71%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.95% 98.46%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%

Plants that contains it

Top
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.
Catharanthus roseus
Zea mays

Cross-Links

Top
PubChem 16061344
LOTUS LTS0015048
wikiData Q27109344