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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-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-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 07182b47-01e6-4506-8891-399d401fa144
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
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-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILES (Canonical) CC(C)C(CCC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)OC)O)O)C)O)O)CCO
SMILES (Isomeric) C[C@H](CC[C@H](CCO)C(C)C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)O)O)C)O)O
InChI InChI=1S/C35H60O10/c1-18(2)20(11-14-36)8-7-19(3)26-28(40)29(41)31-34(26,5)13-10-25-33(4)12-9-21(15-22(33)23(37)16-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h15,18-21,23-32,36-42H,7-14,16-17H2,1-6H3/t19-,20-,21+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+/m1/s1
InChI Key QOKBAJALVODYQB-ZRJFTSABSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H60O10
Molecular Weight 640.80 g/mol
Exact Mass 640.41864811 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 10

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-17-[(2R,5R)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-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 + 0.7848 78.48%
Caco-2 - 0.8645 86.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7476 74.76%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.8333 83.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5421 54.21%
P-glycoprotein inhibitior + 0.6921 69.21%
P-glycoprotein substrate + 0.6621 66.21%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.9326 93.26%
CYP2C9 inhibition - 0.8382 83.82%
CYP2C19 inhibition - 0.8547 85.47%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8599 85.99%
CYP2C8 inhibition + 0.5734 57.34%
CYP inhibitory promiscuity - 0.9318 93.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6723 67.23%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9268 92.68%
Skin irritation - 0.6349 63.49%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6462 64.62%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6543 65.43%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8882 88.82%
Acute Oral Toxicity (c) III 0.5239 52.39%
Estrogen receptor binding + 0.7073 70.73%
Androgen receptor binding + 0.6835 68.35%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding + 0.5648 56.48%
Aromatase binding + 0.6380 63.80%
PPAR gamma + 0.6175 61.75%
Honey bee toxicity - 0.7108 71.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8840 88.40%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.52% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.07% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.76% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.68% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 91.21% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.06% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.01% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.04% 93.99%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.58% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.48% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.47% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.65% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.15% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.86% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.76% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.16% 97.28%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.54% 95.00%

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 15764973
LOTUS LTS0005248
wikiData Q105224933