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9,18-Dihydroxy-2,16-dimethyl-15-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one

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 30244968-e4de-4ece-9f00-23d49283a3dd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name 9,18-dihydroxy-2,16-dimethyl-15-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one
SMILES (Canonical) CC(C)C(C)C1CC1C(C)C2CCC3C2(CC(C4C3CC(C56C4(C(=O)C=CC5O6)C)O)O)C
SMILES (Isomeric) CC(C)C(C)C1CC1C(C)C2CCC3C2(CC(C4C3CC(C56C4(C(=O)C=CC5O6)C)O)O)C
InChI InChI=1S/C29H44O4/c1-14(2)15(3)17-11-18(17)16(4)20-7-8-21-19-12-24(32)29-25(33-29)10-9-23(31)28(29,6)26(19)22(30)13-27(20,21)5/h9-10,14-22,24-26,30,32H,7-8,11-13H2,1-6H3
InChI Key VPWRRDIWCNRPQP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.63
H-Bond Acceptor 4
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 9,18-Dihydroxy-2,16-dimethyl-15-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9831 98.31%
Caco-2 - 0.6680 66.80%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5610 56.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior + 0.9664 96.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6564 65.64%
BSEP inhibitior + 0.5712 57.12%
P-glycoprotein inhibitior - 0.5379 53.79%
P-glycoprotein substrate + 0.5375 53.75%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition - 0.7711 77.11%
CYP2C9 inhibition - 0.7664 76.64%
CYP2C19 inhibition - 0.7580 75.80%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.5516 55.16%
CYP2C8 inhibition - 0.5962 59.62%
CYP inhibitory promiscuity - 0.9333 93.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9640 96.40%
Skin irritation + 0.5350 53.50%
Skin corrosion - 0.9152 91.52%
Ames mutagenesis - 0.6614 66.14%
Human Ether-a-go-go-Related Gene inhibition - 0.4199 41.99%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5163 51.63%
skin sensitisation - 0.7563 75.63%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6156 61.56%
Acute Oral Toxicity (c) III 0.3406 34.06%
Estrogen receptor binding + 0.7632 76.32%
Androgen receptor binding + 0.7783 77.83%
Thyroid receptor binding + 0.6265 62.65%
Glucocorticoid receptor binding + 0.5657 56.57%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.5939 59.39%
Honey bee toxicity - 0.7361 73.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9703 97.03%

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%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.57% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.10% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.88% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.60% 96.09%
CHEMBL1871 P10275 Androgen Receptor 92.56% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.54% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.95% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.44% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.13% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.77% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 86.44% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.74% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.22% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.12% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.78% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.50% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.40% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.51% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 81.96% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.73% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.51% 90.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.44% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.29% 95.38%

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 73802224
LOTUS LTS0025167
wikiData Q105291067