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2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,5,6-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 6cc31349-91ad-4c04-98d5-08578579c631
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-(2,3,5,6-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) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(C)(C(C)(C)O)O)O)O)O
SMILES (Isomeric) CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(C)(C(C)(C)O)O)O)O)O
InChI InChI=1S/C28H46O8/c1-23(2,33)26(5,34)14-22(32)27(6,35)21-8-10-28(36)16-11-18(29)17-12-19(30)20(31)13-24(17,3)15(16)7-9-25(21,28)4/h11,15,17,19-22,30-36H,7-10,12-14H2,1-6H3
InChI Key SJBJYCZFHXEDBY-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 -0.30
Atomic LogP (AlogP) 1.21
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,5,6-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 + 0.9876 98.76%
Caco-2 - 0.6237 62.37%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7639 76.39%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6862 68.62%
P-glycoprotein inhibitior - 0.6076 60.76%
P-glycoprotein substrate - 0.5138 51.38%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.8366 83.66%
CYP2C19 inhibition - 0.7655 76.55%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.9041 90.41%
CYP2C8 inhibition - 0.6324 63.24%
CYP inhibitory promiscuity - 0.8821 88.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9355 93.55%
Skin irritation + 0.6255 62.55%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6934 69.34%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5162 51.62%
skin sensitisation - 0.7756 77.56%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8612 86.12%
Acute Oral Toxicity (c) I 0.5472 54.72%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.6140 61.40%
Glucocorticoid receptor binding + 0.7630 76.30%
Aromatase binding + 0.6776 67.76%
PPAR gamma - 0.4948 49.48%
Honey bee toxicity - 0.8244 82.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9906 99.06%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.35% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.87% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.27% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.05% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.06% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.71% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.30% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.14% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.31% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.77% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 85.71% 90.17%
CHEMBL1871 P10275 Androgen Receptor 82.65% 96.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.54% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.54% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 80.45% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.25% 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 162956689
LOTUS LTS0072348
wikiData Q104197338