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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 5a99358e-b635-4e4e-8c01-b602a8a561ef
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H56O10/c1-17(15-34)7-6-8-18(2)24-26(38)27(39)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)40)43-30-28(41-5)25(37)22(36)16-42-30/h13,17-19,21-30,34-40H,6-12,14-16H2,1-5H3/t17-,18+,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1
InChI Key NHMQTYHFQPGJFK-KGFVJONFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C33H56O10
Molecular Weight 612.80 g/mol
Exact Mass 612.38734798 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.51
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7391 73.91%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6822 68.22%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8691 86.91%
OATP1B3 inhibitior + 0.8807 88.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5951 59.51%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate + 0.6604 66.04%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9416 94.16%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.8733 87.33%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition + 0.5705 57.05%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6751 67.51%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9361 93.61%
Skin irritation - 0.5888 58.88%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5878 58.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3643 36.43%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6912 69.12%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9001 90.01%
Acute Oral Toxicity (c) I 0.4124 41.24%
Estrogen receptor binding + 0.7100 71.00%
Androgen receptor binding + 0.6641 66.41%
Thyroid receptor binding - 0.5839 58.39%
Glucocorticoid receptor binding + 0.5658 56.58%
Aromatase binding + 0.6471 64.71%
PPAR gamma + 0.5577 55.77%
Honey bee toxicity - 0.7781 77.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.8462 84.62%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.25% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.24% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 94.05% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.52% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.92% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.37% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.38% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.71% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 84.52% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.18% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.91% 92.62%
CHEMBL5028 O14672 ADAM10 81.23% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.75% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.63% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.29% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 15764974
LOTUS LTS0220817
wikiData Q104402913