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(3S,7S,8S,9R,10R,13R,14S,17R)-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 734eb90c-1ee6-402e-bef1-dd43e59e3b35
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (3S,7S,8S,9R,10R,13R,14S,17R)-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(39)15-20(3)22-10-11-35(7)31-25(40)16-24-23(36(31,18-38)13-12-34(22,35)6)8-9-27(33(24,4)5)45-32-30(43)29(42)28(41)26(17-37)44-32/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 VZFLYULDZDOMCK-JQHVLFEZSA-N
Popularity 3 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,10R,13R,14S,17R)-7-hydroxy-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 - 0.8459 84.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7800 78.00%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.5757 57.57%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate - 0.5064 50.64%
CYP3A4 substrate + 0.6991 69.91%
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 + 0.6407 64.07%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.6000 60.00%
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 - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7979 79.79%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6186 61.86%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7060 70.60%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding - 0.5320 53.20%
Glucocorticoid receptor binding + 0.6609 66.09%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.6336 63.36%
Honey bee toxicity - 0.6814 68.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7200 72.00%
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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.24% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.93% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 88.46% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.00% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.83% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.19% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.15% 97.14%
CHEMBL4208 P20618 Proteasome component C5 84.08% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.72% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.71% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.11% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.59% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.55% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.35% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 80.06% 94.73%

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 46210303
LOTUS LTS0233702
wikiData Q105299740