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3-Hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-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 024c697e-6690-4b5e-947d-e6f9ebe730f7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 3-hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4C(=O)C3)CC(C5C(C)CC(=O)CC(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4C(=O)C3)CC(C5C(C)CC(=O)CC(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O)O)O
InChI InChI=1S/C39H64O14/c1-16(2)9-20(41)10-17(3)29-25(51-37-35(49)33(47)31(45)26(15-40)52-37)14-23-28-22(7-8-38(23,29)5)39(6)19(12-24(28)43)11-21(42)13-27(39)53-36-34(48)32(46)30(44)18(4)50-36/h16-19,21-23,25-37,40,42,44-49H,7-15H2,1-6H3
InChI Key MRNWCVDWEGLVOD-UHFFFAOYSA-N
Popularity 0 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) 233.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-10,13-dimethyl-17-(6-methyl-4-oxoheptan-2-yl)-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6312 63.12%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8056 80.56%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.8409 84.09%
OATP1B3 inhibitior + 0.8841 88.41%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7120 71.20%
P-glycoprotein inhibitior + 0.7049 70.49%
P-glycoprotein substrate + 0.5125 51.25%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.8152 81.52%
CYP2C9 inhibition - 0.8798 87.98%
CYP2C19 inhibition - 0.9337 93.37%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.9176 91.76%
CYP2C8 inhibition + 0.5781 57.81%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.6217 62.17%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7156 71.56%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6517 65.17%
skin sensitisation - 0.9412 94.12%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity + 0.4496 44.96%
Acute Oral Toxicity (c) I 0.4385 43.85%
Estrogen receptor binding + 0.7027 70.27%
Androgen receptor binding + 0.6942 69.42%
Thyroid receptor binding - 0.6160 61.60%
Glucocorticoid receptor binding + 0.5843 58.43%
Aromatase binding + 0.6528 65.28%
PPAR gamma + 0.6816 68.16%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5603 56.03%
Fish aquatic toxicity + 0.9052 90.52%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.44% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.36% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.87% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 90.75% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.10% 97.25%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 89.31% 92.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.76% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.75% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.82% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.11% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.88% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.66% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.59% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.39% 92.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.36% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.10% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.06% 94.66%

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.
Dracaena concinna

Cross-Links

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PubChem 73805587
LOTUS LTS0053332
wikiData Q105170766