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methyl 2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

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 ca177de4-4c73-4086-8d53-795334361f53
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name methyl 2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3CC2O)(C)C(=O)OC)O)C
SMILES (Isomeric) CC1C2C(CCC1=CC(=O)OCCNC)C3(CCC(C(C3CC2O)(C)C(=O)OC)O)C
InChI InChI=1S/C24H39NO6/c1-14-15(12-20(28)31-11-10-25-4)6-7-16-21(14)17(26)13-18-23(16,2)9-8-19(27)24(18,3)22(29)30-5/h12,14,16-19,21,25-27H,6-11,13H2,1-5H3
InChI Key BEHATSBFTMUVJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO6
Molecular Weight 437.60 g/mol
Exact Mass 437.27773796 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9470 94.70%
Caco-2 - 0.5685 56.85%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7347 73.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8753 87.53%
OATP1B3 inhibitior + 0.9046 90.46%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8925 89.25%
P-glycoprotein inhibitior - 0.4292 42.92%
P-glycoprotein substrate + 0.5148 51.48%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8444 84.44%
CYP3A4 inhibition - 0.6917 69.17%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.8557 85.57%
CYP2D6 inhibition - 0.8782 87.82%
CYP1A2 inhibition - 0.8329 83.29%
CYP2C8 inhibition - 0.5775 57.75%
CYP inhibitory promiscuity - 0.9297 92.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9620 96.20%
Skin irritation - 0.6953 69.53%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.6662 66.62%
Human Ether-a-go-go-Related Gene inhibition + 0.6861 68.61%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.7818 78.18%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9152 91.52%
Acute Oral Toxicity (c) III 0.6309 63.09%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.7601 76.01%
Thyroid receptor binding + 0.6772 67.72%
Glucocorticoid receptor binding + 0.7962 79.62%
Aromatase binding + 0.7408 74.08%
PPAR gamma - 0.5485 54.85%
Honey bee toxicity - 0.7431 74.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8688 86.88%

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 98.49% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.92% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.53% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.61% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.41% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.13% 96.38%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.79% 89.33%
CHEMBL5028 O14672 ADAM10 88.11% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 87.68% 98.03%
CHEMBL226 P30542 Adenosine A1 receptor 87.09% 95.93%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.98% 86.67%
CHEMBL2996 Q05655 Protein kinase C delta 85.75% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.74% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.24% 95.50%
CHEMBL2581 P07339 Cathepsin D 85.19% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.87% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.69% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.67% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.61% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.97% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.54% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.06% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.02% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 80.76% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.50% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.14% 85.14%

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.
Erythrophleum chlorostachys

Cross-Links

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PubChem 427698
LOTUS LTS0089394
wikiData Q104932874