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(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

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 6cf1ddf5-0551-4a6c-97c2-3530e7e9ce43
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+/m1/s1
InChI Key DMAQLTLNFFADJT-BFSKCCPLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O7
Molecular Weight 484.70 g/mol
Exact Mass 484.34000387 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 7
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 (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9572 95.72%
Caco-2 - 0.7987 79.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5498 54.98%
OATP2B1 inhibitior - 0.7232 72.32%
OATP1B1 inhibitior + 0.8893 88.93%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8841 88.41%
P-glycoprotein inhibitior - 0.6423 64.23%
P-glycoprotein substrate + 0.5413 54.13%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.7294 72.94%
CYP3A4 inhibition - 0.8761 87.61%
CYP2C9 inhibition - 0.8613 86.13%
CYP2C19 inhibition - 0.7934 79.34%
CYP2D6 inhibition - 0.9643 96.43%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition - 0.7746 77.46%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9245 92.45%
Skin irritation + 0.5582 55.82%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4162 41.62%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6301 63.01%
skin sensitisation - 0.7640 76.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8179 81.79%
Acute Oral Toxicity (c) III 0.3855 38.55%
Estrogen receptor binding + 0.6531 65.31%
Androgen receptor binding + 0.6439 64.39%
Thyroid receptor binding + 0.5845 58.45%
Glucocorticoid receptor binding + 0.5892 58.92%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.5385 53.85%
Honey bee toxicity - 0.7497 74.97%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9564 95.64%

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 99.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.49% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 95.32% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.56% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.26% 95.58%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.12% 85.14%
CHEMBL204 P00734 Thrombin 90.33% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.10% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 89.89% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.50% 98.05%
CHEMBL268 P43235 Cathepsin K 88.99% 96.85%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.92% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.41% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.04% 82.69%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 85.85% 88.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.82% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.26% 83.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.15% 95.89%
CHEMBL3837 P07711 Cathepsin L 82.70% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 82.62% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 82.26% 97.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.01% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.54% 97.14%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.27% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.79% 92.78%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.31% 99.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.17% 93.89%
CHEMBL242 Q92731 Estrogen receptor beta 80.08% 98.35%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.05% 89.05%

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.
There are no matching plants.

Cross-Links

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PubChem 162985504
LOTUS LTS0022991
wikiData Q104984974