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methyl 9-hydroxy-7-[2-[[9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-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 d151b430-05dc-4170-bd93-d5e8370bde05
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 9-hydroxy-7-[2-[[9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC1C(CCC2(C1C(=O)C(C3C2CCC(=CC(=O)OC)C3C)O)C)OC(=O)C=C4CCC5C(C4C)C(C(=O)C6C5(CCCC6(C)C(=O)OC)C)O
SMILES (Isomeric) CC1C(CCC2(C1C(=O)C(C3C2CCC(=CC(=O)OC)C3C)O)C)OC(=O)C=C4CCC5C(C4C)C(C(=O)C6C5(CCCC6(C)C(=O)OC)C)O
InChI InChI=1S/C41H58O10/c1-20-23(18-28(42)49-7)10-12-25-30(20)33(44)35(46)32-22(3)27(14-17-39(25,32)4)51-29(43)19-24-11-13-26-31(21(24)2)34(45)36(47)37-40(26,5)15-9-16-41(37,6)38(48)50-8/h18-22,25-27,30-34,37,44-45H,9-17H2,1-8H3
InChI Key IUVRPDRGRVHSDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H58O10
Molecular Weight 710.90 g/mol
Exact Mass 710.40299804 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.17
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 9-hydroxy-7-[2-[[9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-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 + 0.9748 97.48%
Caco-2 - 0.8441 84.41%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8344 83.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8211 82.11%
OATP1B3 inhibitior + 0.8723 87.23%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7021 70.21%
BSEP inhibitior + 0.9759 97.59%
P-glycoprotein inhibitior + 0.7895 78.95%
P-glycoprotein substrate - 0.5399 53.99%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7725 77.25%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9299 92.99%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.6226 62.26%
CYP2C8 inhibition + 0.4898 48.98%
CYP inhibitory promiscuity - 0.9397 93.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9463 94.63%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9159 91.59%
Skin irritation + 0.5614 56.14%
Skin corrosion - 0.9682 96.82%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6878 68.78%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6259 62.59%
skin sensitisation - 0.7371 73.71%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8921 89.21%
Acute Oral Toxicity (c) III 0.5506 55.06%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.5227 52.27%
Glucocorticoid receptor binding + 0.8156 81.56%
Aromatase binding + 0.6853 68.53%
PPAR gamma + 0.7191 71.91%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9925 99.25%

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 97.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.97% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.74% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.02% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.68% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.70% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.90% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.26% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.08% 92.50%
CHEMBL4072 P07858 Cathepsin B 83.27% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.21% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.66% 96.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.32% 94.33%
CHEMBL4040 P28482 MAP kinase ERK2 80.03% 83.82%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74946705
LOTUS LTS0038858
wikiData Q105120866