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(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-5-methylidene-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

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 9951db49-8722-4c1a-bb9b-3581839e152a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-5-methylidene-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H64O14/c1-18(20(3)15-50-35-32(47)28(43)24(41)16-51-35)7-8-19(2)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(40)14-39(26,34)48)53-36-33(49-6)29(44)25(42)17-52-36/h13,19-21,23-36,40-48H,1,7-12,14-17H2,2-6H3/t19-,20-,21+,23-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChI Key JXGYQLGOPXRWGG-KGQBMBHGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O14
Molecular Weight 756.90 g/mol
Exact Mass 756.42960671 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-5-methylidene-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7248 72.48%
Caco-2 - 0.8788 87.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6563 65.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.8926 89.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9257 92.57%
P-glycoprotein inhibitior + 0.7289 72.89%
P-glycoprotein substrate + 0.6643 66.43%
CYP3A4 substrate + 0.7313 73.13%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.9587 95.87%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.8770 87.70%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.9072 90.72%
CYP2C8 inhibition + 0.6686 66.86%
CYP inhibitory promiscuity - 0.9521 95.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6189 61.89%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.5478 54.78%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7967 79.67%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6726 67.26%
skin sensitisation - 0.8933 89.33%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8630 86.30%
Acute Oral Toxicity (c) I 0.4390 43.90%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding - 0.5525 55.25%
Glucocorticoid receptor binding + 0.6615 66.15%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7346 73.46%
Honey bee toxicity - 0.6612 66.12%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9449 94.49%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.31% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.91% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.84% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.51% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.97% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.43% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.94% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.24% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.47% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.86% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.71% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.68% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.33% 95.50%
CHEMBL5028 O14672 ADAM10 81.06% 97.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.83% 93.18%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.29% 94.97%

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 163037222
LOTUS LTS0024056
wikiData Q105136565