PlantaeDB Logo
Login Sign-up

Cucurbalsaminol B

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 77bf2f13-84fc-4853-9629-9488632e5364
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
IUPAC Name (3S,7S,8R,9S,10S,12R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC(CC=CC(C)(C)O)C1CCC2(C1(C(CC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)O)C)C
SMILES (Isomeric) C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)O)C)C
InChI InChI=1S/C31H52O4/c1-19(11-10-15-27(2,3)34)20-14-16-30(7)26-23(35-9)17-22-21(12-13-24(32)28(22,4)5)29(26,6)18-25(33)31(20,30)8/h10,15,17,19-21,23-26,32-34H,11-14,16,18H2,1-9H3/b15-10+/t19-,20-,21-,23+,24+,25-,26-,29+,30+,31+/m1/s1
InChI Key OSNWCRUHKQXEMA-KOBRMIIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

Top
LCG2BV4NT5
1189131-55-2
19-Norcholesta-5,23-diene-3,12,25-triol, 7-methoxy-4,4,9,14-tetramethyl-, (3beta,7beta,9beta,10alpha,12beta,23E)-
(3S,7S,8R,9S,10S,12R,13R,14S,17R)-17-((E,2R)-6-Hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-3,12-diol
(3S,7S,8R,9S,10S,12R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
UNII-LCG2BV4NT5
CHEMBL1253844
DTXSID20659650
Q5192444
(3.BETA.,7.BETA.,9.BETA.,10.ALPHA.,12.BETA.,23E)-7-METHOXY-4,4,9,14-TETRAMETHYL-19-NORCHOLESTA-5,23-DIENE-3,12,25-TRIOL
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Cucurbalsaminol B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.6404 64.04%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7229 72.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.8514 85.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7518 75.18%
P-glycoprotein inhibitior - 0.4692 46.92%
P-glycoprotein substrate + 0.5278 52.78%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7662 76.62%
CYP3A4 inhibition - 0.7843 78.43%
CYP2C9 inhibition - 0.7951 79.51%
CYP2C19 inhibition - 0.8444 84.44%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.8551 85.51%
CYP2C8 inhibition + 0.4451 44.51%
CYP inhibitory promiscuity - 0.6541 65.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6945 69.45%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9475 94.75%
Skin irritation + 0.5088 50.88%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7287 72.87%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7201 72.01%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8125 81.25%
Acute Oral Toxicity (c) III 0.5111 51.11%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7246 72.46%
Thyroid receptor binding + 0.6813 68.13%
Glucocorticoid receptor binding + 0.7515 75.15%
Aromatase binding + 0.6844 68.44%
PPAR gamma + 0.6088 60.88%
Honey bee toxicity - 0.7844 78.44%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9864 98.64%

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 99.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.01% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.36% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.11% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.83% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.55% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.17% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.96% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.83% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.81% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.21% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.70% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 82.12% 99.43%
CHEMBL5028 O14672 ADAM10 80.98% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.88% 96.43%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.48% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.36% 91.03%

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.
Momordica balsamina
Momordica charantia

Cross-Links

Top
PubChem 44607451
LOTUS LTS0123124
wikiData Q5192444