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2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-16-hydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

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 a597bd3d-b926-48ad-bc56-e13a15389071
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-16-hydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O16/c1-18-27(47)29(49)31(51)35(55-18)58-32-30(50)28(48)23(17-43)57-36(32)56-22-14-20-19(38(4,5)34(22)52)10-11-24-39(6)15-21(44)33(40(39,7)16-26(46)41(20,24)8)42(9,54)25(45)12-13-37(2,3)53/h10,14,18,20-21,23-24,27-33,35-36,43-44,47-51,53-54H,11-13,15-17H2,1-9H3
InChI Key UFINFGVQJXYBJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O16
Molecular Weight 824.90 g/mol
Exact Mass 824.41943595 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-16-hydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8623 86.23%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8702 87.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior - 0.2335 23.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5558 55.58%
BSEP inhibitior + 0.7357 73.57%
P-glycoprotein inhibitior + 0.7530 75.30%
P-glycoprotein substrate + 0.5631 56.31%
CYP3A4 substrate + 0.7200 72.00%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8875 88.75%
CYP3A4 inhibition - 0.8000 80.00%
CYP2C9 inhibition - 0.8267 82.67%
CYP2C19 inhibition - 0.9411 94.11%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9106 91.06%
CYP2C8 inhibition + 0.6779 67.79%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5880 58.80%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9072 90.72%
Skin irritation + 0.5550 55.50%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6456 64.56%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6565 65.65%
skin sensitisation - 0.9176 91.76%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8151 81.51%
Acute Oral Toxicity (c) III 0.6738 67.38%
Estrogen receptor binding + 0.7895 78.95%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.5069 50.69%
Glucocorticoid receptor binding + 0.7775 77.75%
Aromatase binding + 0.6698 66.98%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.6343 63.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9705 97.05%

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 99.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.03% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.02% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.07% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.17% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.16% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.74% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.55% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 88.41% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.19% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.13% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.05% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.90% 82.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.28% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.22% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.47% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.14% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.09% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.81% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.20% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 80.07% 92.50%

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.
Trichosanthes tricuspidata

Cross-Links

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PubChem 73157161
LOTUS LTS0259978
wikiData Q105271885