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[(1S,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-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]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 03419f59-27ec-44dd-8e87-d6ef388a57d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-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]octadecanyl] acetate
SMILES (Canonical) CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)CCC1=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)CCC1=O)C)[C@H](C)[C@H](C(=O)C(=C)[C@@H](C)CO)O)OC(=O)C)C
InChI InChI=1S/C32H48O6/c1-17(15-33)18(2)27(36)28(37)20(4)26-24(38-21(5)34)14-30(7)25-9-8-22-19(3)23(35)10-11-31(22)16-32(25,31)13-12-29(26,30)6/h17,19-20,22,24-26,28,33,37H,2,8-16H2,1,3-7H3/t17-,19-,20-,22-,24-,25-,26-,28+,29+,30-,31+,32-/m0/s1
InChI Key QAXBLEMBJSUBCG-SXJDHWIHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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SCHEMBL10103109

2D Structure

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2D Structure of [(1S,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-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]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 + 0.9808 98.08%
Caco-2 - 0.7322 73.22%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7956 79.56%
OATP2B1 inhibitior - 0.7093 70.93%
OATP1B1 inhibitior + 0.8549 85.49%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.7308 73.08%
P-glycoprotein inhibitior + 0.6438 64.38%
P-glycoprotein substrate - 0.5174 51.74%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8785 87.85%
CYP3A4 inhibition - 0.7036 70.36%
CYP2C9 inhibition - 0.7911 79.11%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.5621 56.21%
CYP inhibitory promiscuity - 0.8588 85.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9224 92.24%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9575 95.75%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4439 44.39%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6919 69.19%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8462 84.62%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7330 73.30%
Androgen receptor binding + 0.7509 75.09%
Thyroid receptor binding - 0.5164 51.64%
Glucocorticoid receptor binding + 0.7703 77.03%
Aromatase binding + 0.7577 75.77%
PPAR gamma + 0.5896 58.96%
Honey bee toxicity - 0.7037 70.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6038 60.38%
Fish aquatic toxicity + 0.9965 99.65%

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 98.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.03% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.22% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.00% 83.82%
CHEMBL4072 P07858 Cathepsin B 90.90% 93.67%
CHEMBL2996 Q05655 Protein kinase C delta 89.74% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.49% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.77% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.56% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.87% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 87.36% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.26% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.17% 96.77%
CHEMBL3837 P07711 Cathepsin L 85.47% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.44% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.20% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.56% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.45% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.61% 97.50%
CHEMBL233 P35372 Mu opioid receptor 82.20% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.30% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.10% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.10% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.68% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 80.00% 95.38%

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 57331838
LOTUS LTS0165698
wikiData Q105217656