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17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,6-dihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one

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 933f408d-98c8-443b-adec-3a13f3d4a5c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,6-dihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(C)CCC(C(C)(C1CC=C2C1(CCC3=C2C(=O)C(=C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)O)C)O)O
SMILES (Isomeric) CC(C)CCC(C(C)(C1CC=C2C1(CCC3=C2C(=O)C(=C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)O)C)O)O
InChI InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3
InChI Key UVTRNQDEASOAEI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H50O11
Molecular Weight 622.70 g/mol
Exact Mass 622.33531241 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,6-dihydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one

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 - 0.8466 84.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior - 0.5257 52.57%
P-glycoprotein inhibitior + 0.6274 62.74%
P-glycoprotein substrate + 0.5940 59.40%
CYP3A4 substrate + 0.7249 72.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8867 88.67%
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 + 0.5902 59.02%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9208 92.08%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4316 43.16%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5848 58.48%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8253 82.53%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7817 78.17%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding - 0.5545 55.45%
Glucocorticoid receptor binding + 0.6610 66.10%
Aromatase binding + 0.6528 65.28%
PPAR gamma + 0.6229 62.29%
Honey bee toxicity - 0.6435 64.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
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 99.41% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.30% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 96.61% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.26% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.36% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.12% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 91.70% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 91.57% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.83% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.36% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.58% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.22% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.73% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 86.57% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.57% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.61% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.31% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.82% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.59% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.25% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.96% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.09% 96.37%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.94% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.03% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162887405
LOTUS LTS0126764
wikiData Q105280093