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(3S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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 f21e0c69-5bd5-451d-b931-b9b5a726b55d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (3S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3/t20-,21+,22-,23+,25+,26-,27+,28-,29+,30-,31+,32-,34-,35+,36-/m1/s1
InChI Key WCYLDCDQWJYEPO-FFYRHSHSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O9
Molecular Weight 634.80 g/mol
Exact Mass 634.40808342 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,7S,8S,9R,10S,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8489 84.89%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.7200 72.00%
OATP1B1 inhibitior + 0.7904 79.04%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6750 67.50%
P-glycoprotein inhibitior + 0.7188 71.88%
P-glycoprotein substrate + 0.5717 57.17%
CYP3A4 substrate + 0.7032 70.32%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.6774 67.74%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9269 92.69%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.6537 65.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8102 81.02%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5630 56.30%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6902 69.02%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding - 0.5305 53.05%
Glucocorticoid receptor binding + 0.6916 69.16%
Aromatase binding + 0.6940 69.40%
PPAR gamma + 0.6610 66.10%
Honey bee toxicity - 0.7054 70.54%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7555 75.55%
Fish aquatic toxicity + 0.9645 96.45%

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 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.57% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.24% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.30% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.86% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.09% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.71% 89.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.61% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.48% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.07% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.53% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.21% 97.25%

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.
Momordica charantia

Cross-Links

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PubChem 162933519
LOTUS LTS0116189
wikiData Q105302172