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(1S,2S,3R,5S,7R,9S,11S,12S,15R,16S)-3,5-dihydroxy-2,16-dimethyl-15-[(2R)-1-[(1R,2S,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-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 1bbdbbf6-b2da-4792-9ad9-7e44d79c132b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name (1S,2S,3R,5S,7R,9S,11S,12S,15R,16S)-3,5-dihydroxy-2,16-dimethyl-15-[(2R)-1-[(1R,2S,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O4/c1-14(2)25-16(4)18(25)9-15(3)26-22(31)12-21-19-11-24-29(33-24)13-17(30)10-23(32)28(29,6)20(19)7-8-27(21,26)5/h14-21,23-26,30,32H,7-13H2,1-6H3/t15-,16+,17+,18-,19-,20+,21+,23-,24+,25+,26+,27+,28+,29+/m1/s1
InChI Key RSZFVFRVXKODEL-LHYMXLMTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 70.10 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.85
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 (1S,2S,3R,5S,7R,9S,11S,12S,15R,16S)-3,5-dihydroxy-2,16-dimethyl-15-[(2R)-1-[(1R,2S,3S)-2-methyl-3-propan-2-ylcyclopropyl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9614 96.14%
Caco-2 - 0.6612 66.12%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4703 47.03%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.9692 96.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6190 61.90%
P-glycoprotein inhibitior - 0.5893 58.93%
P-glycoprotein substrate + 0.6771 67.71%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7611 76.11%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.6976 69.76%
CYP2C19 inhibition - 0.8119 81.19%
CYP2D6 inhibition - 0.9439 94.39%
CYP1A2 inhibition - 0.7349 73.49%
CYP2C8 inhibition - 0.5851 58.51%
CYP inhibitory promiscuity - 0.8876 88.76%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7065 70.65%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9514 95.14%
Skin irritation - 0.5224 52.24%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4395 43.95%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5976 59.76%
skin sensitisation - 0.7835 78.35%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8152 81.52%
Acute Oral Toxicity (c) III 0.3756 37.56%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.7956 79.56%
Thyroid receptor binding + 0.5814 58.14%
Glucocorticoid receptor binding + 0.7612 76.12%
Aromatase binding + 0.6495 64.95%
PPAR gamma - 0.5191 51.91%
Honey bee toxicity - 0.7232 72.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9434 94.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.04% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.88% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 91.41% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.19% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.97% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.10% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.44% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 87.08% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 86.24% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.98% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.83% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.78% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.57% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.37% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.15% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.86% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.75% 89.05%
CHEMBL1914 P06276 Butyrylcholinesterase 81.74% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.44% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.83% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.29% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.19% 95.00%

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 163030153
LOTUS LTS0022876
wikiData Q105244985