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17-[2,3-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 d338d077-9e5c-413f-8514-eb48e1143d3a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name 17-[2,3-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC(C)C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C33H54O12/c1-15(2)22(44-29-28(41)27(40)26(39)23(14-34)45-29)12-25(38)32(5,42)24-7-9-33(43)17-10-19(35)18-11-20(36)21(37)13-30(18,3)16(17)6-8-31(24,33)4/h10,15-16,18,20-29,34,36-43H,6-9,11-14H2,1-5H3
InChI Key WVEMRTZARQEUPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O12
Molecular Weight 642.80 g/mol
Exact Mass 642.36152715 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.47
H-Bond Acceptor 12
H-Bond Donor 9
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-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 - 0.8283 82.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.5881 58.81%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior - 0.6263 62.63%
P-glycoprotein inhibitior + 0.6423 64.23%
P-glycoprotein substrate - 0.5074 50.74%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8910 89.10%
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 + 0.5359 53.59%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9209 92.09%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5367 53.67%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8174 81.74%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7253 72.53%
Androgen receptor binding + 0.7402 74.02%
Thyroid receptor binding - 0.5417 54.17%
Glucocorticoid receptor binding + 0.5819 58.19%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.6468 64.68%
Honey bee toxicity - 0.7270 72.70%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.59% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.55% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 98.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.97% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.39% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.54% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.37% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.66% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.15% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.89% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 87.52% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.13% 96.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.02% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.92% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.53% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.84% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.76% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.17% 94.78%
CHEMBL1977 P11473 Vitamin D receptor 82.97% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.49% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.20% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.37% 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 14132163
LOTUS LTS0210078
wikiData Q105313483