PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-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 14336835-94ef-4a38-88f3-5aef808a8195
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CCC(C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)O)O)C)C(C)C
SMILES (Isomeric) CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C)C(C)C
InChI InChI=1S/C35H58O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h8-9,16,19-22,24-32,36-41H,7,10-15,17-18H2,1-6H3/b9-8+/t20-,21+,22+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1
InChI Key MHWCDULERIZGAT-SQKCQCSUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O8
Molecular Weight 606.80 g/mol
Exact Mass 606.41316880 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9143 91.43%
Caco-2 - 0.8347 83.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7154 71.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior + 0.8490 84.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.5482 54.82%
P-glycoprotein inhibitior + 0.6382 63.82%
P-glycoprotein substrate - 0.5376 53.76%
CYP3A4 substrate + 0.6917 69.17%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.7221 72.21%
CYP2C9 inhibition - 0.7843 78.43%
CYP2C19 inhibition - 0.8643 86.43%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.8538 85.38%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8135 81.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9331 93.31%
Skin irritation + 0.4908 49.08%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7767 77.67%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7118 71.18%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9028 90.28%
Acute Oral Toxicity (c) III 0.6317 63.17%
Estrogen receptor binding + 0.7434 74.34%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding - 0.5165 51.65%
Glucocorticoid receptor binding + 0.5984 59.84%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.7626 76.26%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9659 96.59%

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 99.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.26% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.17% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.54% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.36% 96.21%
CHEMBL1977 P11473 Vitamin D receptor 89.56% 99.43%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.30% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.16% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.67% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.59% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.00% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 84.97% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.88% 94.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.71% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.28% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.12% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 82.56% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.62% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.46% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.23% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.84% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.41% 95.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 16091059
LOTUS LTS0032310
wikiData Q105164299