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2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-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 fbc34606-b4a6-4785-a0ee-2e8244b838dc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(CO)O
SMILES (Isomeric) CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(CO)O
InChI InChI=1S/C28H46O8/c1-15(26(4,34)14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-24(18,2)16(17)6-8-25(22,28)3/h11,15-16,18,20-23,29,31-36H,6-10,12-14H2,1-5H3
InChI Key GGLFMIALTLLMEJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O8
Molecular Weight 510.70 g/mol
Exact Mass 510.31926842 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.07
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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AKOS040738349
NCGC00380113-01!2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

2D Structure

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2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-5,6-dimethylheptan-2-yl)-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 + 0.9906 99.06%
Caco-2 - 0.6341 63.41%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8335 83.35%
OATP2B1 inhibitior - 0.5732 57.32%
OATP1B1 inhibitior + 0.9030 90.30%
OATP1B3 inhibitior + 0.9522 95.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5202 52.02%
BSEP inhibitior + 0.6063 60.63%
P-glycoprotein inhibitior - 0.6098 60.98%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.8127 81.27%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.9138 91.38%
CYP2D6 inhibition - 0.9405 94.05%
CYP1A2 inhibition - 0.9271 92.71%
CYP2C8 inhibition - 0.6053 60.53%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7064 70.64%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9449 94.49%
Skin irritation + 0.6209 62.09%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6545 65.45%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5101 51.01%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9176 91.76%
Acute Oral Toxicity (c) III 0.6520 65.20%
Estrogen receptor binding + 0.7673 76.73%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.6362 63.62%
Glucocorticoid receptor binding + 0.7813 78.13%
Aromatase binding + 0.6496 64.96%
PPAR gamma - 0.5174 51.74%
Honey bee toxicity - 0.8332 83.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9793 97.93%

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 99.58% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.13% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.56% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.37% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.28% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.24% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.40% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.00% 91.07%
CHEMBL220 P22303 Acetylcholinesterase 87.43% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.38% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.03% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.83% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.62% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.08% 90.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.86% 86.92%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.38% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.38% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.48% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.27% 93.04%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.01% 90.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.48% 96.61%
CHEMBL1871 P10275 Androgen Receptor 80.86% 96.43%

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.
Chenopodium quinoa

Cross-Links

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PubChem 57509343
LOTUS LTS0104930
wikiData Q105008171