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5,10,13,18-Tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-ene-19,24-dione

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 44b0404d-7557-4896-8a84-c06e095a8d3b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-5-steroids
IUPAC Name 5,10,13,18-tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-ene-19,24-dione
SMILES (Canonical) CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C46CC7C(C5(C(=O)O7)C)OC6=O)C)C)C
SMILES (Isomeric) CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C46CC7C(C5(C(=O)O7)C)OC6=O)C)C)C
InChI InChI=1S/C30H42O4/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6)23-20(33-24(29)31)15-30(22,25(32)34-23)19(18)11-12-28(21,27)5/h11,16-18,20-23H,7-10,12-15H2,1-6H3
InChI Key YIZWIUHPPVFEEQ-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) 52.60 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.08
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,10,13,18-Tetramethyl-9-propan-2-yl-20,23-dioxaheptacyclo[19.3.1.01,17.02,14.05,13.06,10.018,22]pentacos-2-ene-19,24-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 - 0.5636 56.36%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8028 80.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8919 89.19%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.7269 72.69%
P-glycoprotein inhibitior + 0.6568 65.68%
P-glycoprotein substrate - 0.5883 58.83%
CYP3A4 substrate + 0.6576 65.76%
CYP2C9 substrate - 0.6124 61.24%
CYP2D6 substrate - 0.8087 80.87%
CYP3A4 inhibition - 0.7761 77.61%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.6656 66.56%
CYP2C8 inhibition - 0.7610 76.10%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4874 48.74%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9285 92.85%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8467 84.67%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6706 67.06%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.6032 60.32%
skin sensitisation - 0.7737 77.37%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7129 71.29%
Acute Oral Toxicity (c) III 0.4919 49.19%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.6629 66.29%
Glucocorticoid receptor binding + 0.8368 83.68%
Aromatase binding + 0.7032 70.32%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.7628 76.28%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9927 99.27%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.64% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.00% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.26% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL240 Q12809 HERG 93.36% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL2039 P27338 Monoamine oxidase B 90.48% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.21% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.79% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.14% 93.40%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.35% 83.57%
CHEMBL1871 P10275 Androgen Receptor 85.10% 96.43%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.48% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.23% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.96% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.90% 93.04%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.48% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.81% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 81.52% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.27% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 80.55% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 80.30% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.22% 95.71%

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.
There are no matching plants.

Cross-Links

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PubChem 163066185
LOTUS LTS0271972
wikiData Q104201754