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

Details

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Internal ID 9ffe14ec-6f21-4ea1-a5f7-8623db4b5092
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-[2,3-dihydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)C5C3(CC(C(C5)O)O)C
SMILES (Isomeric) CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O)O)CC(=O)C5C3(CC(C(C5)O)O)C
InChI InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3
InChI Key OGSPMXRKDOGBCR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O11
Molecular Weight 624.80 g/mol
Exact Mass 624.35096247 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP -0.70
Atomic LogP (AlogP) 0.63
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-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-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 - 0.8379 83.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.5773 57.73%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6019 60.19%
P-glycoprotein inhibitior + 0.6767 67.67%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7117 71.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8756 87.56%
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 + 0.5595 55.95%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9277 92.77%
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 + 0.7621 76.21%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7736 77.36%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding - 0.5369 53.69%
Glucocorticoid receptor binding + 0.6455 64.55%
Aromatase binding + 0.6908 69.08%
PPAR gamma + 0.6010 60.10%
Honey bee toxicity - 0.6324 63.24%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
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 99.49% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.44% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.23% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.82% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.37% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.83% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 93.58% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.26% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.39% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.56% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.99% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.40% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.36% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 85.35% 94.73%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.30% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.87% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.86% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.68% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.63% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.66% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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.
Pfaffia iresinoides

Cross-Links

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PubChem 14132161
LOTUS LTS0255979
wikiData Q105191820