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[(1S,3S,4S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-4-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 f0dfdf42-638a-4e87-bd3a-086701632a2c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3S,4S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-4-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C(CC1=O)O)C)C(C)C(C(=O)C(=C)C(C)CO)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@H](CC1=O)O)C)[C@H](C)[C@H](C(=O)C(=C)[C@@H](C)CO)O)OC(=O)C)C
InChI InChI=1S/C32H48O7/c1-16(14-33)17(2)27(37)28(38)19(4)26-23(39-20(5)34)13-30(7)24-9-8-21-18(3)22(35)12-25(36)32(21)15-31(24,32)11-10-29(26,30)6/h16,18-19,21,23-26,28,33,36,38H,2,8-15H2,1,3-7H3/t16-,18-,19-,21-,23-,24-,25-,26-,28+,29+,30-,31-,32+/m0/s1
InChI Key MRMFZRCRYTVRKF-ANVMCMOUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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SCHEMBL10103111

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9803 98.03%
Caco-2 - 0.7527 75.27%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7824 78.24%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6579 65.79%
BSEP inhibitior + 0.7108 71.08%
P-glycoprotein inhibitior + 0.6388 63.88%
P-glycoprotein substrate + 0.5545 55.45%
CYP3A4 substrate + 0.7019 70.19%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.6459 64.59%
CYP2C9 inhibition - 0.6011 60.11%
CYP2C19 inhibition - 0.8812 88.12%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8616 86.16%
CYP2C8 inhibition + 0.6034 60.34%
CYP inhibitory promiscuity - 0.9025 90.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7069 70.69%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9249 92.49%
Skin irritation + 0.5987 59.87%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4210 42.10%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6294 62.94%
skin sensitisation - 0.9176 91.76%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7543 75.43%
Acute Oral Toxicity (c) III 0.5260 52.60%
Estrogen receptor binding + 0.7120 71.20%
Androgen receptor binding + 0.7714 77.14%
Thyroid receptor binding - 0.5168 51.68%
Glucocorticoid receptor binding + 0.6981 69.81%
Aromatase binding + 0.7322 73.22%
PPAR gamma + 0.5871 58.71%
Honey bee toxicity - 0.7127 71.27%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.46% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.85% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.22% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.02% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.75% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.70% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 89.47% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.46% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.32% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.78% 98.75%
CHEMBL4072 P07858 Cathepsin B 87.06% 93.67%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.57% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.07% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.82% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 85.72% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.82% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.80% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.90% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.78% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.71% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.18% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.22% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.12% 94.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.11% 99.17%

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 57332096
LOTUS LTS0062159
wikiData Q105170701