PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methoxyoxane-3,4,5-triol

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 2d75fcf0-526f-4d46-b098-b2393b97a03b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5S,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methoxyoxane-3,4,5-triol
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)OC)O)O)O)C)C)C(C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)OC)O)O)O)C)C)C(C)C
InChI InChI=1S/C35H60O6/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(15-17-34(23,5)28(25)16-18-35(26,27)6)40-33-31(38)29(36)30(37)32(39-7)41-33/h11,20-22,24-33,36-38H,8-10,12-19H2,1-7H3/t21-,22-,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,34+,35-/m1/s1
InChI Key QHKKPRDTANXCBJ-RRTUNWSWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H60O6
Molecular Weight 576.80 g/mol
Exact Mass 576.43898963 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methoxyoxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9391 93.91%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5341 53.41%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.9190 91.90%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6148 61.48%
P-glycoprotein inhibitior + 0.6613 66.13%
P-glycoprotein substrate + 0.6463 64.63%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.7338 73.38%
CYP2C9 inhibition - 0.8306 83.06%
CYP2C19 inhibition - 0.7995 79.95%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8245 82.45%
CYP2C8 inhibition + 0.6098 60.98%
CYP inhibitory promiscuity - 0.7596 75.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6543 65.43%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.6000 60.00%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3843 38.43%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6387 63.87%
skin sensitisation - 0.8064 80.64%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8983 89.83%
Acute Oral Toxicity (c) III 0.4212 42.12%
Estrogen receptor binding + 0.6491 64.91%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding - 0.6195 61.95%
Glucocorticoid receptor binding + 0.5800 58.00%
Aromatase binding + 0.5724 57.24%
PPAR gamma + 0.5639 56.39%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9719 97.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL240 Q12809 HERG 98.16% 89.76%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.24% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.48% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.88% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.84% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.55% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.53% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.00% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.46% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.02% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.62% 93.56%
CHEMBL1871 P10275 Androgen Receptor 83.03% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.95% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.88% 89.05%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.63% 90.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.45% 100.00%

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.
Cassia fistula
Deutzia corymbosa
Ficus septica

Cross-Links

Top
PubChem 162971118
LOTUS LTS0048281
wikiData Q105220974