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methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-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 34f34045-3013-4062-a0b1-014b53bc47da
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3CC2O)(C)C(=O)OC)C
SMILES (Isomeric) CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3CC2O)(C)C(=O)OC)C
InChI InChI=1S/C25H41NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h14,16,18-20,22,27H,7-13,15H2,1-6H3
InChI Key ZYHLLGTZEZUWFJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H41NO5
Molecular Weight 435.60 g/mol
Exact Mass 435.29847341 g/mol
Topological Polar Surface Area (TPSA) 76.10 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-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 + 0.8782 87.82%
Caco-2 + 0.5219 52.19%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8489 84.89%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9843 98.43%
P-glycoprotein inhibitior + 0.6624 66.24%
P-glycoprotein substrate - 0.5111 51.11%
CYP3A4 substrate + 0.7513 75.13%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8134 81.34%
CYP3A4 inhibition - 0.5865 58.65%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8938 89.38%
CYP2D6 inhibition - 0.7855 78.55%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition - 0.7537 75.37%
CYP inhibitory promiscuity - 0.9210 92.10%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5817 58.17%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9559 95.59%
Skin irritation - 0.6828 68.28%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.7208 72.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6815 68.15%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.7620 76.20%
skin sensitisation - 0.7816 78.16%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9722 97.22%
Acute Oral Toxicity (c) III 0.7297 72.97%
Estrogen receptor binding + 0.7850 78.50%
Androgen receptor binding + 0.7672 76.72%
Thyroid receptor binding + 0.6040 60.40%
Glucocorticoid receptor binding + 0.7900 79.00%
Aromatase binding + 0.6104 61.04%
PPAR gamma - 0.5582 55.82%
Honey bee toxicity - 0.7345 73.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9371 93.71%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.79% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.97% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.72% 95.93%
CHEMBL2581 P07339 Cathepsin D 91.71% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.26% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 88.35% 97.79%
CHEMBL233 P35372 Mu opioid receptor 88.27% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.14% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.80% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.60% 91.19%
CHEMBL2664 P23526 Adenosylhomocysteinase 86.02% 86.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.51% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.44% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.38% 97.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.54% 95.58%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.18% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.13% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.97% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 83.72% 90.17%
CHEMBL5028 O14672 ADAM10 83.57% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.35% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.57% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 82.03% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.98% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.75% 97.47%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.72% 89.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.29% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.56% 95.56%

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 427694
LOTUS LTS0048990
wikiData Q105386160