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2-Methyl-3-methylene-6-(4,10,13-trimethyl-7-methylene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid

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 f7851eda-e42b-432b-a1dc-caab17f60bc0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 2-methyl-3-methylidene-6-(4,10,13-trimethyl-7-methylidene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O4/c1-16(19(4)28(33)34)8-9-17(2)21-10-11-22-26-18(3)14-23-20(5)24(31)12-13-29(23,6)27(26)25(32)15-30(21,22)7/h17,19-23H,1,3,8-15H2,2,4-7H3,(H,33,34)
InChI Key AOHVXUIUIGQIIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O4
Molecular Weight 466.70 g/mol
Exact Mass 466.30830982 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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4-Methyl-7-methylene-3,11-dioxoergosta-8,24(28)-dien-26-oic acid
2-methyl-3-methylene-6-(4,10,13-trimethyl-7-methylene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid

2D Structure

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2D Structure of 2-Methyl-3-methylene-6-(4,10,13-trimethyl-7-methylene-3,11-dioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 - 0.5608 56.08%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7798 77.98%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.2826 28.26%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.7144 71.44%
P-glycoprotein inhibitior + 0.6630 66.30%
P-glycoprotein substrate - 0.9043 90.43%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.9114 91.14%
CYP3A4 inhibition - 0.7377 73.77%
CYP2C9 inhibition - 0.9353 93.53%
CYP2C19 inhibition - 0.9460 94.60%
CYP2D6 inhibition - 0.9508 95.08%
CYP1A2 inhibition - 0.7469 74.69%
CYP2C8 inhibition - 0.6166 61.66%
CYP inhibitory promiscuity - 0.9122 91.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6768 67.68%
Eye corrosion - 0.9948 99.48%
Eye irritation - 0.9157 91.57%
Skin irritation + 0.7505 75.05%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3956 39.56%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5077 50.77%
skin sensitisation - 0.7510 75.10%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8068 80.68%
Acute Oral Toxicity (c) III 0.8405 84.05%
Estrogen receptor binding + 0.7181 71.81%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding + 0.5961 59.61%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.6577 65.77%
PPAR gamma + 0.5384 53.84%
Honey bee toxicity - 0.8129 81.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7324 73.24%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4072 P07858 Cathepsin B 98.32% 93.67%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.84% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.65% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.53% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.07% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.05% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.86% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.86% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.74% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.79% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.47% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.14% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.38% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.44% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.23% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 82.61% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.57% 93.04%
CHEMBL5028 O14672 ADAM10 82.01% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.79% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.72% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.00% 91.07%

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 496173
LOTUS LTS0169506
wikiData Q104915677