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(3S,5S,10R,12R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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 afd9881b-064e-438c-9dd0-61304dff688c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (3S,5S,10R,12R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
SMILES (Canonical) CC=C(CCC(C)C1CCC2C1(C(CC3=C2CCC4C3(CCC(C4)O)CO)O)C)C(C)C
SMILES (Isomeric) C/C=C(\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)CO)O)C)/C(C)C
InChI InChI=1S/C29H48O3/c1-6-20(18(2)3)8-7-19(4)24-11-12-25-23-10-9-21-15-22(31)13-14-29(21,17-30)26(23)16-27(32)28(24,25)5/h6,18-19,21-22,24-25,27,30-32H,7-17H2,1-5H3/b20-6+/t19-,21+,22+,24-,25+,27-,28-,29-/m1/s1
InChI Key ZIYYFTNCOZRPFJ-VRYCQNCBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O3
Molecular Weight 444.70 g/mol
Exact Mass 444.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,10R,12R,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 - 0.5783 57.83%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6784 67.84%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.7530 75.30%
OATP1B3 inhibitior + 0.9741 97.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5237 52.37%
BSEP inhibitior + 0.7463 74.63%
P-glycoprotein inhibitior - 0.5593 55.93%
P-glycoprotein substrate + 0.5418 54.18%
CYP3A4 substrate + 0.6580 65.80%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8161 81.61%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.9322 93.22%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9354 93.54%
CYP2C8 inhibition + 0.4891 48.91%
CYP inhibitory promiscuity - 0.6564 65.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9492 94.92%
Skin irritation - 0.5688 56.88%
Skin corrosion - 0.9649 96.49%
Ames mutagenesis - 0.6933 69.33%
Human Ether-a-go-go-Related Gene inhibition - 0.5266 52.66%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5117 51.17%
skin sensitisation - 0.7381 73.81%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6191 61.91%
Acute Oral Toxicity (c) III 0.7375 73.75%
Estrogen receptor binding + 0.8212 82.12%
Androgen receptor binding + 0.7214 72.14%
Thyroid receptor binding + 0.6868 68.68%
Glucocorticoid receptor binding + 0.8263 82.63%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.6069 60.69%
Honey bee toxicity - 0.6693 66.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9794 97.94%

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 96.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.39% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.20% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.35% 98.05%
CHEMBL2581 P07339 Cathepsin D 91.18% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.87% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.80% 95.89%
CHEMBL240 Q12809 HERG 87.67% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.59% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.23% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 86.83% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.72% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.00% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 85.84% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.60% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.54% 95.56%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.94% 96.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.34% 89.05%
CHEMBL226 P30542 Adenosine A1 receptor 83.30% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.28% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.26% 92.86%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.18% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.44% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%

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 101670378
LOTUS LTS0256426
wikiData Q105377690