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[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

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 5b63eb0f-20d4-4f08-91cc-b180b272ed76
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILES (Canonical) CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)C)O)OC(=O)C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@@]35[C@@]2(C5)C=CC1=O)C)[C@H](C)[C@H](C(=O)C(=C)C(C)C)O)OC(=O)C)C
InChI InChI=1S/C32H46O5/c1-17(2)18(3)27(35)28(36)20(5)26-24(37-21(6)33)15-30(8)25-10-9-22-19(4)23(34)11-12-31(22)16-32(25,31)14-13-29(26,30)7/h11-12,17,19-20,22,24-26,28,36H,3,9-10,13-16H2,1-2,4-8H3/t19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1
InChI Key BOSPWDGVNSGRFD-KLZLLWCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O5
Molecular Weight 510.70 g/mol
Exact Mass 510.33452456 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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SCHEMBL10103102

2D Structure

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2D Structure of [(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.6857 68.57%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7924 79.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8505 85.05%
OATP1B3 inhibitior + 0.8256 82.56%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7141 71.41%
P-glycoprotein inhibitior + 0.6726 67.26%
P-glycoprotein substrate - 0.5298 52.98%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.6710 67.10%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.8608 86.08%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.7915 79.15%
CYP2C8 inhibition + 0.5429 54.29%
CYP inhibitory promiscuity - 0.9412 94.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6502 65.02%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9343 93.43%
Skin irritation + 0.5395 53.95%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4713 47.13%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5681 56.81%
skin sensitisation - 0.6312 63.12%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7393 73.93%
Acute Oral Toxicity (c) III 0.6358 63.58%
Estrogen receptor binding + 0.8115 81.15%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.6252 62.52%
Glucocorticoid receptor binding + 0.7456 74.56%
Aromatase binding + 0.7413 74.13%
PPAR gamma + 0.6241 62.41%
Honey bee toxicity - 0.7088 70.88%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.25% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.49% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 93.02% 91.49%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.93% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 89.03% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.90% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.57% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.12% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.07% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.53% 94.80%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.21% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.14% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.28% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.26% 86.33%

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.
Neoboutonia melleri

Cross-Links

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PubChem 57332232
LOTUS LTS0109522
wikiData Q104939559