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11,14-Dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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 71243a82-3048-4bf5-9976-e551ace5b6f6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name 11,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3=C2)C5(CCC(C5(CC4O)C)C6=COC(=O)C=C6)O)C=O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3=C2)C5(CCC(C5(CC4O)C)C6=COC(=O)C=C6)O)C=O)O)O)O
InChI InChI=1S/C30H40O10/c1-15-24(34)25(35)26(36)27(39-15)40-18-7-9-29(14-31)17(11-18)4-5-20-23(29)21(32)12-28(2)19(8-10-30(20,28)37)16-3-6-22(33)38-13-16/h3,6,11,13-15,18-21,23-27,32,34-37H,4-5,7-10,12H2,1-2H3
InChI Key LARYEDCXWRWYOW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O10
Molecular Weight 560.60 g/mol
Exact Mass 560.26214747 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP -0.60
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11,14-Dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9481 94.81%
Caco-2 - 0.9046 90.46%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8093 80.93%
OATP2B1 inhibitior - 0.8651 86.51%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.8823 88.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9391 93.91%
BSEP inhibitior + 0.7064 70.64%
P-glycoprotein inhibitior - 0.4467 44.67%
P-glycoprotein substrate - 0.5632 56.32%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8650 86.50%
CYP3A4 inhibition - 0.7639 76.39%
CYP2C9 inhibition - 0.8879 88.79%
CYP2C19 inhibition - 0.9061 90.61%
CYP2D6 inhibition - 0.9154 91.54%
CYP1A2 inhibition - 0.8728 87.28%
CYP2C8 inhibition + 0.6795 67.95%
CYP inhibitory promiscuity - 0.9108 91.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5166 51.66%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9494 94.94%
Skin irritation - 0.5803 58.03%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.7020 70.20%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6584 65.84%
Acute Oral Toxicity (c) I 0.4561 45.61%
Estrogen receptor binding + 0.8461 84.61%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding - 0.5398 53.98%
Glucocorticoid receptor binding + 0.6998 69.98%
Aromatase binding + 0.6825 68.25%
PPAR gamma + 0.5882 58.82%
Honey bee toxicity - 0.7230 72.30%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9953 99.53%

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 98.31% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.33% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.93% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.38% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.69% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.64% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.38% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.66% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.35% 94.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.89% 91.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.19% 97.36%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.26% 87.67%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.16% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.71% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.78% 96.77%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.65% 83.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.61% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.91% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.07% 94.45%

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.
Drimia maritima

Cross-Links

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PubChem 162900640
LOTUS LTS0124729
wikiData Q105148881