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[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

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 de958dc5-4558-47ff-832f-59915effc585
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name [3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)C(CC4(C3CC(C5(C4(CCC5C6=COC(=O)C=C6)O)C)O)O)OC(=O)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2)C(CC4(C3CC(C5(C4(CCC5C6=COC(=O)C=C6)O)C)O)O)OC(=O)C)C)O)OC)O
InChI InChI=1S/C33H48O12/c1-16-26(37)28(41-5)27(38)29(43-16)45-19-8-10-30(3)21(12-19)22(44-17(2)34)14-32(39)23(30)13-24(35)31(4)20(9-11-33(31,32)40)18-6-7-25(36)42-15-18/h6-7,15-16,19-24,26-29,35,37-40H,8-14H2,1-5H3
InChI Key WSIVNZSEFSQDIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O12
Molecular Weight 636.70 g/mol
Exact Mass 636.31457696 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-8,12,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8345 83.45%
Caco-2 - 0.8809 88.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6797 67.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.8695 86.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9071 90.71%
BSEP inhibitior + 0.7019 70.19%
P-glycoprotein inhibitior + 0.6893 68.93%
P-glycoprotein substrate + 0.6393 63.93%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.7709 77.09%
CYP2C9 inhibition - 0.9282 92.82%
CYP2C19 inhibition - 0.9170 91.70%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8488 84.88%
CYP2C8 inhibition + 0.5593 55.93%
CYP inhibitory promiscuity - 0.9741 97.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5900 59.00%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.6609 66.09%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9144 91.44%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9049 90.49%
Acute Oral Toxicity (c) II 0.6143 61.43%
Estrogen receptor binding + 0.8055 80.55%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding - 0.5432 54.32%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding + 0.6785 67.85%
PPAR gamma + 0.6670 66.70%
Honey bee toxicity - 0.7308 73.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9685 96.85%

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 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.39% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.95% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.05% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.93% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.95% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.20% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.30% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.29% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.00% 89.44%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.40% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.80% 89.67%
CHEMBL1951 P21397 Monoamine oxidase A 85.74% 91.49%
CHEMBL2581 P07339 Cathepsin D 85.72% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.59% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.80% 85.49%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.12% 97.36%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.34% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.42% 97.28%

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 162874163
LOTUS LTS0250781
wikiData Q105311885